Molecule SMILES: COC1C2C3C1CC23C
Rotational constants A, B, C (GHz): 4.49518, 1.0846, 0.99742
Dipole moment mu (Debye): 0.8956
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1282.7379
Zero-point vibrational energy (Hartree): 0.182058
Internal energy at 0 K (Hartree): -387.031597
Internal energy at 298.15 K (Hartree): -387.023011
Enthalpy at 298.15 K (Hartree): -387.022067
Free energy at 298.15 K (Hartree): -387.064528
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -2001.481371094
Atomization energy at 298.15 K (kcal/mol): -2014.7582065161
Atomization enthalpy at 298.15 K (kcal/mol): -2026.613106544
Atomization free energy at 298.15 K (kcal/mol): -1859.5200100241