Molecule SMILES: COC1CC(CO)C1
Rotational constants A, B, C (GHz): 6.41972, 0.91529, 0.86402
Dipole moment mu (Debye): 1.6861
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1365.0142
Zero-point vibrational energy (Hartree): 0.175883
Internal energy at 0 K (Hartree): -386.113523
Internal energy at 298.15 K (Hartree): -386.104401
Enthalpy at 298.15 K (Hartree): -386.103457
Free energy at 298.15 K (Hartree): -386.147729
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1820.062871613
Atomization energy at 298.15 K (kcal/mol): -1832.113554449
Atomization enthalpy at 298.15 K (kcal/mol): -1843.376085981
Atomization free energy at 298.15 K (kcal/mol): -1687.7726792511