Molecule SMILES: CC12C3CC1C(C3)C2O
Rotational constants A, B, C (GHz): 2.51197, 1.86215, 1.42779
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1003.5965
Zero-point vibrational energy (Hartree): 0.184387
Internal energy at 0 K (Hartree): -387.059858
Internal energy at 298.15 K (Hartree): -387.052149
Enthalpy at 298.15 K (Hartree): -387.051205
Free energy at 298.15 K (Hartree): -387.091323
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -2019.2154029431
Atomization energy at 298.15 K (kcal/mol): -2033.0425637581
Atomization enthalpy at 298.15 K (kcal/mol): -2044.897463786
Atomization free energy at 298.15 K (kcal/mol): -1876.3341136791