Molecule SMILES: OCC1CC1(O)C1CO1
Rotational constants A, B, C (GHz): 2.99985, 1.07238, 0.95649
Dipole moment mu (Debye): 2.6274
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1292.8584
Zero-point vibrational energy (Hartree): 0.157701
Internal energy at 0 K (Hartree): -460.113885
Internal energy at 298.15 K (Hartree): -460.104653
Enthalpy at 298.15 K (Hartree): -460.103709
Free energy at 298.15 K (Hartree): -460.148475
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -1780.1087460741
Atomization energy at 298.15 K (kcal/mol): -1791.201850176
Atomization enthalpy at 298.15 K (kcal/mol): -1801.870758194
Atomization free energy at 298.15 K (kcal/mol): -1652.047336863