Molecule SMILES: CCC1C(CO)C1C=O
Rotational constants A, B, C (GHz): 1.85126, 1.20424, 0.85043
Dipole moment mu (Debye): 3.0721
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1435.5432
Zero-point vibrational energy (Hartree): 0.180502
Internal energy at 0 K (Hartree): -424.219007
Internal energy at 298.15 K (Hartree): -424.208643
Enthalpy at 298.15 K (Hartree): -424.207699
Free energy at 298.15 K (Hartree): -424.255126
Heat capacity at 298.15 K (cal/mol K): 36.931
Atomization energy at 0 K (kcal/mol): -1982.406980021
Atomization energy at 298.15 K (kcal/mol): -1994.5674769321
Atomization enthalpy at 298.15 K (kcal/mol): -2006.42237696
Atomization free energy at 298.15 K (kcal/mol): -1842.1900939711