Molecule SMILES: O=C1CC2N1CCC2=O
Rotational constants A, B, C (GHz): 3.0195, 1.51596, 1.18032
Dipole moment mu (Debye): 1.7864
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1026.3781
Zero-point vibrational energy (Hartree): 0.125461
Internal energy at 0 K (Hartree): -437.928303
Internal energy at 298.15 K (Hartree): -437.920943
Enthalpy at 298.15 K (Hartree): -437.919999
Free energy at 298.15 K (Hartree): -437.960645
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1652.0686721691
Atomization energy at 298.15 K (kcal/mol): -1661.6708148871
Atomization enthalpy at 298.15 K (kcal/mol): -1670.56073489
Atomization free energy at 298.15 K (kcal/mol): -1542.600982137