Molecule SMILES: CC12CC1OC(=O)C2
Rotational constants A, B, C (GHz): 4.30004, 1.73035, 1.44814
Dipole moment mu (Debye): 4.3188
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 880.7075
Zero-point vibrational energy (Hartree): 0.130873
Internal energy at 0 K (Hartree): -383.7774
Internal energy at 298.15 K (Hartree): -383.77042
Enthalpy at 298.15 K (Hartree): -383.769476
Free energy at 298.15 K (Hartree): -383.808412
Heat capacity at 298.15 K (cal/mol K): 26.984
Atomization energy at 0 K (kcal/mol): -1609.8279038341
Atomization energy at 298.15 K (kcal/mol): -1619.668499972
Atomization enthalpy at 298.15 K (kcal/mol): -1628.559047484
Atomization free energy at 298.15 K (kcal/mol): -1502.27537127