Molecule SMILES: O=CCCC1CN1C=O
Rotational constants A, B, C (GHz): 3.47314, 0.73444, 0.65095
Dipole moment mu (Debye): 2.0321
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1664.2937
Zero-point vibrational energy (Hartree): 0.145324
Internal energy at 0 K (Hartree): -439.084026
Internal energy at 298.15 K (Hartree): -439.074514
Enthalpy at 298.15 K (Hartree): -439.07357
Free energy at 298.15 K (Hartree): -439.120171
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1749.4436362621
Atomization energy at 298.15 K (kcal/mol): -1759.4724851
Atomization enthalpy at 298.15 K (kcal/mol): -1769.548397113
Atomization free energy at 298.15 K (kcal/mol): -1628.9914011851