Molecule SMILES: COC1(C)C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.00252, 1.39247, 1.1742
Dipole moment mu (Debye): 1.0226
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1287.2417
Zero-point vibrational energy (Hartree): 0.225049
Internal energy at 0 K (Hartree): -389.480257
Internal energy at 298.15 K (Hartree): -389.46869
Enthalpy at 298.15 K (Hartree): -389.467746
Free energy at 298.15 K (Hartree): -389.5158
Heat capacity at 298.15 K (cal/mol K): 42.801
Atomization energy at 0 K (kcal/mol): -2282.334319206
Atomization energy at 298.15 K (kcal/mol): -2297.294761275
Atomization enthalpy at 298.15 K (kcal/mol): -2311.521645323
Atomization free energy at 298.15 K (kcal/mol): -2115.2700881001