Molecule SMILES: CC1(CO)CC(C1)C=O
Rotational constants A, B, C (GHz): 3.54268, 0.83699, 0.78223
Dipole moment mu (Debye): 3.3758
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1512.1583
Zero-point vibrational energy (Hartree): 0.180168
Internal energy at 0 K (Hartree): -424.223856
Internal energy at 298.15 K (Hartree): -424.213873
Enthalpy at 298.15 K (Hartree): -424.212929
Free energy at 298.15 K (Hartree): -424.259377
Heat capacity at 298.15 K (cal/mol K): 36.508
Atomization energy at 0 K (kcal/mol): -1985.4497711621
Atomization energy at 298.15 K (kcal/mol): -1997.849349002
Atomization enthalpy at 298.15 K (kcal/mol): -2009.70424903
Atomization free energy at 298.15 K (kcal/mol): -1844.85763473