Molecule SMILES: CC12CC3(O)C(CO1)C23
Rotational constants A, B, C (GHz): 2.77575, 1.68307, 1.30238
Dipole moment mu (Debye): 1.2515
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1021.0991
Zero-point vibrational energy (Hartree): 0.159165
Internal energy at 0 K (Hartree): -423.001737
Internal energy at 298.15 K (Hartree): -422.993875
Enthalpy at 298.15 K (Hartree): -422.992931
Free energy at 298.15 K (Hartree): -423.033403
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1846.4107195051
Atomization energy at 298.15 K (kcal/mol): -1858.364138446
Atomization enthalpy at 298.15 K (kcal/mol): -1869.033046464
Atomization free energy at 298.15 K (kcal/mol): -1716.7704976501