Molecule SMILES: COC1C(C)C1C1CC1
Rotational constants A, B, C (GHz): 2.66755, 1.05945, 0.89953
Dipole moment mu (Debye): 1.0734
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1437.5407
Zero-point vibrational energy (Hartree): 0.204309
Internal energy at 0 K (Hartree): -388.250337
Internal energy at 298.15 K (Hartree): -388.240158
Enthalpy at 298.15 K (Hartree): -388.239214
Free energy at 298.15 K (Hartree): -388.28596
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -2138.4000698401
Atomization energy at 298.15 K (kcal/mol): -2152.454388913
Atomization enthalpy at 298.15 K (kcal/mol): -2165.495280951
Atomization free energy at 298.15 K (kcal/mol): -1984.757001226