Molecule SMILES: CC12CC3C1C3(O)C2
Rotational constants A, B, C (GHz): 4.18974, 1.83041, 1.59608
Dipole moment mu (Debye): 1.1197
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 864.1116
Zero-point vibrational energy (Hartree): 0.15355
Internal energy at 0 K (Hartree): -347.755139
Internal energy at 298.15 K (Hartree): -347.747924
Enthalpy at 298.15 K (Hartree): -347.74698
Free energy at 298.15 K (Hartree): -347.785815
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1732.192158834
Atomization energy at 298.15 K (kcal/mol): -1743.6630233541
Atomization enthalpy at 298.15 K (kcal/mol): -1753.739562876
Atomization free energy at 298.15 K (kcal/mol): -1611.3138451461