Molecule SMILES: CC1(O)CCN(C1)C=O
Rotational constants A, B, C (GHz): 3.66572, 1.02184, 0.96508
Dipole moment mu (Debye): 4.9595
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1296.8884
Zero-point vibrational energy (Hartree): 0.170636
Internal energy at 0 K (Hartree): -440.326585
Internal energy at 298.15 K (Hartree): -440.317304
Enthalpy at 298.15 K (Hartree): -440.31636
Free energy at 298.15 K (Hartree): -440.36087
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1901.3089718791
Atomization energy at 298.15 K (kcal/mol): -1913.259880784
Atomization enthalpy at 298.15 K (kcal/mol): -1924.521784807
Atomization free energy at 298.15 K (kcal/mol): -1766.3186082901