Molecule SMILES: CC12CCC(C)(O)C1O2
Rotational constants A, B, C (GHz): 2.84794, 1.31869, 1.25452
Dipole moment mu (Debye): 2.9465
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1142.813
Zero-point vibrational energy (Hartree): 0.180944
Internal energy at 0 K (Hartree): -424.233868
Internal energy at 298.15 K (Hartree): -424.224665
Enthalpy at 298.15 K (Hartree): -424.22372
Free energy at 298.15 K (Hartree): -424.266923
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -1991.73239127
Atomization energy at 298.15 K (kcal/mol): -2004.6214261301
Atomization enthalpy at 298.15 K (kcal/mol): -2016.4756986491
Atomization free energy at 298.15 K (kcal/mol): -1849.5928176441