Molecule SMILES: CC1=[NH+]CC(N1)C([O-])=O
Rotational constants A, B, C (GHz): 3.18773, 1.2327, 0.99187
Dipole moment mu (Debye): 5.7983
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1193.1204
Zero-point vibrational energy (Hartree): 0.137047
Internal energy at 0 K (Hartree): -455.207692
Internal energy at 298.15 K (Hartree): -455.199156
Enthalpy at 298.15 K (Hartree): -455.198212
Free energy at 298.15 K (Hartree): -455.241515
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1678.440992912
Atomization energy at 298.15 K (kcal/mol): -1688.1931102811
Atomization enthalpy at 298.15 K (kcal/mol): -1697.6760262891
Atomization free energy at 298.15 K (kcal/mol): -1562.909055904