Molecule SMILES: CC1CC=C(C)C1C=O
Rotational constants A, B, C (GHz): 1.87032, 1.69009, 0.99606
Dipole moment mu (Debye): 2.7032
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1253.4746
Zero-point vibrational energy (Hartree): 0.181214
Internal energy at 0 K (Hartree): -387.124322
Internal energy at 298.15 K (Hartree): -387.114698
Enthalpy at 298.15 K (Hartree): -387.113754
Free energy at 298.15 K (Hartree): -387.159267
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -2059.6671431191
Atomization energy at 298.15 K (kcal/mol): -2072.2926241991
Atomization enthalpy at 298.15 K (kcal/mol): -2084.147524227
Atomization free energy at 298.15 K (kcal/mol): -1918.9695851751