Molecule SMILES: COC12C(C)C1CC2C
Rotational constants A, B, C (GHz): 1.92893, 1.47269, 1.27724
Dipole moment mu (Debye): 0.95
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1210.7595
Zero-point vibrational energy (Hartree): 0.204187
Internal energy at 0 K (Hartree): -388.254278
Internal energy at 298.15 K (Hartree): -388.244249
Enthalpy at 298.15 K (Hartree): -388.243305
Free energy at 298.15 K (Hartree): -388.288876
Heat capacity at 298.15 K (cal/mol K): 37.551
Atomization energy at 0 K (kcal/mol): -2140.873082809
Atomization energy at 298.15 K (kcal/mol): -2155.0215282321
Atomization enthalpy at 298.15 K (kcal/mol): -2168.06242027
Atomization free energy at 298.15 K (kcal/mol): -1986.58681747