Molecule SMILES: CC1(C)COC1CC=O
Rotational constants A, B, C (GHz): 3.0034, 0.92482, 0.86088
Dipole moment mu (Debye): 3.7411
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1448.2852
Zero-point vibrational energy (Hartree): 0.179554
Internal energy at 0 K (Hartree): -424.223189
Internal energy at 298.15 K (Hartree): -424.21308
Enthalpy at 298.15 K (Hartree): -424.212136
Free energy at 298.15 K (Hartree): -424.259306
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -1985.0312226591
Atomization energy at 298.15 K (kcal/mol): -1997.351734365
Atomization enthalpy at 298.15 K (kcal/mol): -2009.206634393
Atomization free energy at 298.15 K (kcal/mol): -1844.813081591