Molecule SMILES: CC1CC(C=O)C1(C)O
Rotational constants A, B, C (GHz): 2.49239, 1.26109, 1.08178
Dipole moment mu (Debye): 1.7216
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1229.0274
Zero-point vibrational energy (Hartree): 0.179289
Internal energy at 0 K (Hartree): -424.233528
Internal energy at 298.15 K (Hartree): -424.223467
Enthalpy at 298.15 K (Hartree): -424.222522
Free energy at 298.15 K (Hartree): -424.268383
Heat capacity at 298.15 K (cal/mol K): 37.401
Atomization energy at 0 K (kcal/mol): -1991.51903821
Atomization energy at 298.15 K (kcal/mol): -2003.8696703481
Atomization enthalpy at 298.15 K (kcal/mol): -2015.7239428671
Atomization free energy at 298.15 K (kcal/mol): -1850.508980784