Molecule SMILES: C1CC(C1)COCC=O
Rotational constants A, B, C (GHz): 6.33507, 0.56131, 0.53308
Dipole moment mu (Debye): 2.9308
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2047.4424
Zero-point vibrational energy (Hartree): 0.18019
Internal energy at 0 K (Hartree): -424.21099
Internal energy at 298.15 K (Hartree): -424.200979
Enthalpy at 298.15 K (Hartree): -424.200035
Free energy at 298.15 K (Hartree): -424.248066
Heat capacity at 298.15 K (cal/mol K): 34.533
Atomization energy at 0 K (kcal/mol): -1977.376240368
Atomization energy at 298.15 K (kcal/mol): -1989.7582479561
Atomization enthalpy at 298.15 K (kcal/mol): -2001.613147984
Atomization free energy at 298.15 K (kcal/mol): -1837.759880431