Molecule SMILES: OCC1(O)CC1C1CC1
Rotational constants A, B, C (GHz): 2.46595, 1.15738, 0.94143
Dipole moment mu (Debye): 2.0647
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1332.0653
Zero-point vibrational energy (Hartree): 0.181408
Internal energy at 0 K (Hartree): -424.189567
Internal energy at 298.15 K (Hartree): -424.180031
Enthalpy at 298.15 K (Hartree): -424.179086
Free energy at 298.15 K (Hartree): -424.224346
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1963.9331150611
Atomization energy at 298.15 K (kcal/mol): -1976.613189424
Atomization enthalpy at 298.15 K (kcal/mol): -1988.467461943
Atomization free energy at 298.15 K (kcal/mol): -1822.875366951