Molecule SMILES: CC1(C)CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.36593, 1.62769, 1.33219
Dipole moment mu (Debye): 2.9365
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1083.2694
Zero-point vibrational energy (Hartree): 0.18263
Internal energy at 0 K (Hartree): -387.121027
Internal energy at 298.15 K (Hartree): -387.112266
Enthalpy at 298.15 K (Hartree): -387.111322
Free energy at 298.15 K (Hartree): -387.153974
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -2057.5995009641
Atomization energy at 298.15 K (kcal/mol): -2070.7665223111
Atomization enthalpy at 298.15 K (kcal/mol): -2082.621422339
Atomization free energy at 298.15 K (kcal/mol): -1915.6481800381