Molecule SMILES: CC1C2CC(O)(C2)C1O
Rotational constants A, B, C (GHz): 2.4577, 1.71631, 1.27009
Dipole moment mu (Debye): 2.2038
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1065.6996
Zero-point vibrational energy (Hartree): 0.183274
Internal energy at 0 K (Hartree): -424.219375
Internal energy at 298.15 K (Hartree): -424.21085
Enthalpy at 298.15 K (Hartree): -424.209906
Free energy at 298.15 K (Hartree): -424.251682
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -1982.6379033331
Atomization energy at 298.15 K (kcal/mol): -1995.9523892951
Atomization enthalpy at 298.15 K (kcal/mol): -2007.807289323
Atomization free energy at 298.15 K (kcal/mol): -1840.0289529751