Molecule SMILES: CC1C(CC=O)C1(C)O
Rotational constants A, B, C (GHz): 2.71553, 0.95428, 0.87427
Dipole moment mu (Debye): 2.6
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1426.9395
Zero-point vibrational energy (Hartree): 0.178509
Internal energy at 0 K (Hartree): -424.223329
Internal energy at 298.15 K (Hartree): -424.212631
Enthalpy at 298.15 K (Hartree): -424.211687
Free energy at 298.15 K (Hartree): -424.259785
Heat capacity at 298.15 K (cal/mol K): 38.38
Atomization energy at 0 K (kcal/mol): -1985.119073919
Atomization energy at 298.15 K (kcal/mol): -1997.0699828241
Atomization enthalpy at 298.15 K (kcal/mol): -2008.924882852
Atomization free energy at 298.15 K (kcal/mol): -1845.1136584021