Molecule SMILES: CC1CC=C(C)C1(C)O
Rotational constants A, B, C (GHz): 2.22883, 1.54503, 1.15265
Dipole moment mu (Debye): 1.3579
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1203.9719
Zero-point vibrational energy (Hartree): 0.204024
Internal energy at 0 K (Hartree): -388.318991
Internal energy at 298.15 K (Hartree): -388.308864
Enthalpy at 298.15 K (Hartree): -388.30792
Free energy at 298.15 K (Hartree): -388.353017
Heat capacity at 298.15 K (cal/mol K): 39.08
Atomization energy at 0 K (kcal/mol): -2181.481072726
Atomization energy at 298.15 K (kcal/mol): -2195.5680222671
Atomization enthalpy at 298.15 K (kcal/mol): -2208.608914305
Atomization free energy at 298.15 K (kcal/mol): -2026.8358722391