Molecule SMILES: CC1(C)C2COC1C2=O
Rotational constants A, B, C (GHz): 2.33993, 1.88866, 1.35114
Dipole moment mu (Debye): 2.8472
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1009.6742
Zero-point vibrational energy (Hartree): 0.15871
Internal energy at 0 K (Hartree): -423.015077
Internal energy at 298.15 K (Hartree): -423.006807
Enthalpy at 298.15 K (Hartree): -423.005863
Free energy at 298.15 K (Hartree): -423.047318
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1854.7816895651
Atomization energy at 298.15 K (kcal/mol): -1866.479084834
Atomization enthalpy at 298.15 K (kcal/mol): -1877.147992852
Atomization free energy at 298.15 K (kcal/mol): -1725.5022853851