Molecule SMILES: CC12CC3CC1OC23C
Rotational constants A, B, C (GHz): 2.1256, 1.97289, 1.72443
Dipole moment mu (Debye): 1.4797
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 978.9224
Zero-point vibrational energy (Hartree): 0.183154
Internal energy at 0 K (Hartree): -387.068631
Internal energy at 298.15 K (Hartree): -387.0607
Enthalpy at 298.15 K (Hartree): -387.059756
Free energy at 298.15 K (Hartree): -387.10033
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -2024.7205394
Atomization energy at 298.15 K (kcal/mol): -2038.4083932171
Atomization enthalpy at 298.15 K (kcal/mol): -2050.263293245
Atomization free energy at 298.15 K (kcal/mol): -1881.9860872421