Molecule SMILES: CC1C2CCC2C1(C)O
Rotational constants A, B, C (GHz): 2.08004, 1.65117, 1.30173
Dipole moment mu (Debye): 1.2888
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1136.3936
Zero-point vibrational energy (Hartree): 0.204954
Internal energy at 0 K (Hartree): -388.26916
Internal energy at 298.15 K (Hartree): -388.25983
Enthalpy at 298.15 K (Hartree): -388.258886
Free energy at 298.15 K (Hartree): -388.302594
Heat capacity at 298.15 K (cal/mol K): 37.027
Atomization energy at 0 K (kcal/mol): -2150.2116717471
Atomization energy at 298.15 K (kcal/mol): -2164.7987459611
Atomization enthalpy at 298.15 K (kcal/mol): -2177.839637999
Atomization free energy at 298.15 K (kcal/mol): -1995.1949859321