Molecule SMILES: CC(=O)C12NC1CC=C2
Rotational constants A, B, C (GHz): 3.15272, 1.41289, 1.12386
Dipole moment mu (Debye): 2.6911
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1109.8651
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -401.956972
Internal energy at 298.15 K (Hartree): -401.948837
Enthalpy at 298.15 K (Hartree): -401.947893
Free energy at 298.15 K (Hartree): -401.98976
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1806.391960539
Atomization energy at 298.15 K (kcal/mol): -1817.285516779
Atomization enthalpy at 298.15 K (kcal/mol): -1827.361428792
Atomization free energy at 298.15 K (kcal/mol): -1684.089201421