Molecule SMILES: COC1CC2C1C2(C)C
Rotational constants A, B, C (GHz): 3.77774, 0.95125, 0.91967
Dipole moment mu (Debye): 0.8857
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1432.7356
Zero-point vibrational energy (Hartree): 0.204138
Internal energy at 0 K (Hartree): -388.255813
Internal energy at 298.15 K (Hartree): -388.246062
Enthalpy at 298.15 K (Hartree): -388.245118
Free energy at 298.15 K (Hartree): -388.289866
Heat capacity at 298.15 K (cal/mol K): 37.232
Atomization energy at 0 K (kcal/mol): -2141.836309124
Atomization energy at 298.15 K (kcal/mol): -2156.159202049
Atomization enthalpy at 298.15 K (kcal/mol): -2169.200094087
Atomization free energy at 298.15 K (kcal/mol): -1987.20805138