Molecule SMILES: CC1C2CC2C1(O)CO
Rotational constants A, B, C (GHz): 2.49676, 1.40902, 1.21716
Dipole moment mu (Debye): 2.3862
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1142.3046
Zero-point vibrational energy (Hartree): 0.181416
Internal energy at 0 K (Hartree): -424.195317
Internal energy at 298.15 K (Hartree): -424.185942
Enthalpy at 298.15 K (Hartree): -424.184998
Free energy at 298.15 K (Hartree): -424.22891
Heat capacity at 298.15 K (cal/mol K): 36.212
Atomization energy at 0 K (kcal/mol): -1967.5412918111
Atomization energy at 298.15 K (kcal/mol): -1980.3223951231
Atomization enthalpy at 298.15 K (kcal/mol): -1992.177295151
Atomization free energy at 298.15 K (kcal/mol): -1825.7393180271