Molecule SMILES: CC12CC3CC(CO1)C23
Rotational constants A, B, C (GHz): 2.62168, 1.94569, 1.4557
Dipole moment mu (Debye): 1.4693
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 987.6652
Zero-point vibrational energy (Hartree): 0.184334
Internal energy at 0 K (Hartree): -387.080509
Internal energy at 298.15 K (Hartree): -387.073006
Enthalpy at 298.15 K (Hartree): -387.072061
Free energy at 298.15 K (Hartree): -387.112076
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -2032.1740913021
Atomization energy at 298.15 K (kcal/mol): -2046.1305189711
Atomization enthalpy at 298.15 K (kcal/mol): -2057.98479149
Atomization free energy at 298.15 K (kcal/mol): -1889.3568079561