Molecule SMILES: CCC12CC1(O)CCO2
Rotational constants A, B, C (GHz): 2.40446, 1.50404, 1.11996
Dipole moment mu (Debye): 2.1315
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1179.5972
Zero-point vibrational energy (Hartree): 0.18182
Internal energy at 0 K (Hartree): -424.219407
Internal energy at 298.15 K (Hartree): -424.210284
Enthalpy at 298.15 K (Hartree): -424.20934
Free energy at 298.15 K (Hartree): -424.252904
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -1982.6579836211
Atomization energy at 298.15 K (kcal/mol): -1995.5972192011
Atomization enthalpy at 298.15 K (kcal/mol): -2007.452119229
Atomization free energy at 298.15 K (kcal/mol): -1840.7957689731