Molecule SMILES: CC(=N)N1CC(O)C1=O
Rotational constants A, B, C (GHz): 2.99453, 1.22772, 0.91982
Dipole moment mu (Debye): 2.3933
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1242.7731
Zero-point vibrational energy (Hartree): 0.134954
Internal energy at 0 K (Hartree): -455.169516
Internal energy at 298.15 K (Hartree): -455.160233
Enthalpy at 298.15 K (Hartree): -455.159288
Free energy at 298.15 K (Hartree): -455.204164
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1654.485209328
Atomization energy at 298.15 K (kcal/mol): -1663.768577474
Atomization enthalpy at 298.15 K (kcal/mol): -1673.250865973
Atomization free energy at 298.15 K (kcal/mol): -1539.470967245