Molecule SMILES: O=CC1C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.61336, 1.54717, 1.0904
Dipole moment mu (Debye): 5.6085
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1077.8046
Zero-point vibrational energy (Hartree): 0.12411
Internal energy at 0 K (Hartree): -437.894309
Internal energy at 298.15 K (Hartree): -437.886489
Enthalpy at 298.15 K (Hartree): -437.885545
Free energy at 298.15 K (Hartree): -437.927517
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1630.7371312231
Atomization energy at 298.15 K (kcal/mol): -1640.050619801
Atomization enthalpy at 298.15 K (kcal/mol): -1648.940539804
Atomization free energy at 298.15 K (kcal/mol): -1521.812863985