Molecule SMILES: COC12CC(C1)C(C)C2
Rotational constants A, B, C (GHz): 3.30415, 1.18884, 1.08788
Dipole moment mu (Debye): 1.1244
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1252.057
Zero-point vibrational energy (Hartree): 0.20668
Internal energy at 0 K (Hartree): -388.279767
Internal energy at 298.15 K (Hartree): -388.270956
Enthalpy at 298.15 K (Hartree): -388.270012
Free energy at 298.15 K (Hartree): -388.312903
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -2156.86765971
Atomization energy at 298.15 K (kcal/mol): -2171.780411095
Atomization enthalpy at 298.15 K (kcal/mol): -2184.821303133
Atomization free energy at 298.15 K (kcal/mol): -2001.6639762131