Molecule SMILES: CC1(CC1)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.07126, 1.47307, 1.29909
Dipole moment mu (Debye): 1.5651
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1170.8472
Zero-point vibrational energy (Hartree): 0.20361
Internal energy at 0 K (Hartree): -388.263062
Internal energy at 298.15 K (Hartree): -388.252972
Enthalpy at 298.15 K (Hartree): -388.252027
Free energy at 298.15 K (Hartree): -388.297318
Heat capacity at 298.15 K (cal/mol K): 39.177
Atomization energy at 0 K (kcal/mol): -2146.3851218651
Atomization energy at 298.15 K (kcal/mol): -2160.4952892391
Atomization enthalpy at 298.15 K (kcal/mol): -2173.535553768
Atomization free energy at 298.15 K (kcal/mol): -1991.8842484481