Molecule SMILES: CC1OC2CC3C1C23C
Rotational constants A, B, C (GHz): 2.88976, 1.4889, 1.42187
Dipole moment mu (Debye): 1.601
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1065.1893
Zero-point vibrational energy (Hartree): 0.18343
Internal energy at 0 K (Hartree): -387.074697
Internal energy at 298.15 K (Hartree): -387.066562
Enthalpy at 298.15 K (Hartree): -387.065617
Free energy at 298.15 K (Hartree): -387.106841
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -2028.5270089941
Atomization energy at 298.15 K (kcal/mol): -2042.086850975
Atomization enthalpy at 298.15 K (kcal/mol): -2053.941123494
Atomization free energy at 298.15 K (kcal/mol): -1886.071798341