Molecule SMILES: COC1COCC1(C)C
Rotational constants A, B, C (GHz): 2.17466, 1.46017, 1.12613
Dipole moment mu (Debye): 1.7566
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1230.8723
Zero-point vibrational energy (Hartree): 0.204355
Internal energy at 0 K (Hartree): -425.425456
Internal energy at 298.15 K (Hartree): -425.415349
Enthalpy at 298.15 K (Hartree): -425.414404
Free energy at 298.15 K (Hartree): -425.460298
Heat capacity at 298.15 K (cal/mol K): 37.438
Atomization energy at 0 K (kcal/mol): -2111.6129656481
Atomization energy at 298.15 K (kcal/mol): -2125.7118378601
Atomization enthalpy at 298.15 K (kcal/mol): -2138.752102389
Atomization free energy at 298.15 K (kcal/mol): -1957.223788833