Molecule SMILES: CC1CC(C)C1OC=O
Rotational constants A, B, C (GHz): 2.08423, 1.29589, 0.89487
Dipole moment mu (Debye): 3.8742
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1358.9597
Zero-point vibrational energy (Hartree): 0.180577
Internal energy at 0 K (Hartree): -424.248998
Internal energy at 298.15 K (Hartree): -424.239082
Enthalpy at 298.15 K (Hartree): -424.238137
Free energy at 298.15 K (Hartree): -424.284819
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -2001.22660244
Atomization energy at 298.15 K (kcal/mol): -2013.6682233831
Atomization enthalpy at 298.15 K (kcal/mol): -2025.522495902
Atomization free energy at 298.15 K (kcal/mol): -1860.8227187081