Molecule SMILES: COC1C2C(C)C1C2C
Rotational constants A, B, C (GHz): 2.18098, 1.44773, 1.00907
Dipole moment mu (Debye): 1.151
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0963
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1301.1732
Zero-point vibrational energy (Hartree): 0.204891
Internal energy at 0 K (Hartree): -388.228838
Internal energy at 298.15 K (Hartree): -388.219182
Enthalpy at 298.15 K (Hartree): -388.218237
Free energy at 298.15 K (Hartree): -388.263044
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -2124.909253849
Atomization energy at 298.15 K (kcal/mol): -2139.291760129
Atomization enthalpy at 298.15 K (kcal/mol): -2152.332024658
Atomization free energy at 298.15 K (kcal/mol): -1970.377004982