Molecule SMILES: CC1CC=CC1(C)O
Rotational constants A, B, C (GHz): 2.42471, 2.25007, 1.57671
Dipole moment mu (Debye): 1.2831
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 923.9893
Zero-point vibrational energy (Hartree): 0.176201
Internal energy at 0 K (Hartree): -349.02269
Internal energy at 298.15 K (Hartree): -349.014177
Enthalpy at 298.15 K (Hartree): -349.013233
Free energy at 298.15 K (Hartree): -349.054867
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1899.7401993791
Atomization energy at 298.15 K (kcal/mol): -1912.1736627051
Atomization enthalpy at 298.15 K (kcal/mol): -1923.436194237
Atomization free energy at 298.15 K (kcal/mol): -1766.4328149281