Molecule SMILES: C1CC1C2(CC2)CO
Rotational constants A, B, C (GHz): 3.27802, 1.53012, 1.26128
Dipole moment mu (Debye): 1.4159
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1044.5309
Zero-point vibrational energy (Hartree): 0.17668
Internal energy at 0 K (Hartree): -348.967213
Internal energy at 298.15 K (Hartree): -348.958556
Enthalpy at 298.15 K (Hartree): -348.957612
Free energy at 298.15 K (Hartree): -349.001292
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1864.9278825861
Atomization energy at 298.15 K (kcal/mol): -1877.2709846161
Atomization enthalpy at 298.15 K (kcal/mol): -1888.533516148
Atomization free energy at 298.15 K (kcal/mol): -1732.814020253