Molecule SMILES: CC1C(C)C1(C)OC=O
Rotational constants A, B, C (GHz): 2.7529, 0.99228, 0.9226
Dipole moment mu (Debye): 4.3508
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1400.2433
Zero-point vibrational energy (Hartree): 0.179299
Internal energy at 0 K (Hartree): -424.244881
Internal energy at 298.15 K (Hartree): -424.234452
Enthalpy at 298.15 K (Hartree): -424.233508
Free energy at 298.15 K (Hartree): -424.280013
Heat capacity at 298.15 K (cal/mol K): 37.682
Atomization energy at 0 K (kcal/mol): -1998.6431478871
Atomization energy at 298.15 K (kcal/mol): -2010.7628567131
Atomization enthalpy at 298.15 K (kcal/mol): -2022.617756741
Atomization free energy at 298.15 K (kcal/mol): -1857.8069104541