Molecule SMILES: CC12CC3(O)C1OC23C
Rotational constants A, B, C (GHz): 2.35638, 1.69308, 1.46267
Dipole moment mu (Debye): 2.5013
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1020.0808
Zero-point vibrational energy (Hartree): 0.15644
Internal energy at 0 K (Hartree): -422.949128
Internal energy at 298.15 K (Hartree): -422.940283
Enthalpy at 298.15 K (Hartree): -422.939339
Free energy at 298.15 K (Hartree): -422.98181
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -1813.398098524
Atomization energy at 298.15 K (kcal/mol): -1824.7346761181
Atomization enthalpy at 298.15 K (kcal/mol): -1835.4035841361
Atomization free energy at 298.15 K (kcal/mol): -1684.395425813