Molecule SMILES: COCC1CCC1C=O
Rotational constants A, B, C (GHz): 2.33809, 1.11485, 0.82384
Dipole moment mu (Debye): 1.8363
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1443.1404
Zero-point vibrational energy (Hartree): 0.180685
Internal energy at 0 K (Hartree): -424.210625
Internal energy at 298.15 K (Hartree): -424.200717
Enthalpy at 298.15 K (Hartree): -424.199773
Free energy at 298.15 K (Hartree): -424.246412
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1977.1471995831
Atomization energy at 298.15 K (kcal/mol): -1989.593840598
Atomization enthalpy at 298.15 K (kcal/mol): -2001.448740626
Atomization free energy at 298.15 K (kcal/mol): -1836.7219805451