Molecule SMILES: O=CC12NCC1CC2=O
Rotational constants A, B, C (GHz): 2.0321, 1.81047, 1.30557
Dipole moment mu (Debye): 3.2984
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1018.9155
Zero-point vibrational energy (Hartree): 0.122838
Internal energy at 0 K (Hartree): -437.860668
Internal energy at 298.15 K (Hartree): -437.852436
Enthalpy at 298.15 K (Hartree): -437.851492
Free energy at 298.15 K (Hartree): -437.89427
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1609.627100954
Atomization energy at 298.15 K (kcal/mol): -1618.682055824
Atomization enthalpy at 298.15 K (kcal/mol): -1627.571975827
Atomization free energy at 298.15 K (kcal/mol): -1500.9500722621