Molecule SMILES: CC1OCCC1(C)CO
Rotational constants A, B, C (GHz): 2.30915, 1.39859, 1.13949
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1209.7475
Zero-point vibrational energy (Hartree): 0.204901
Internal energy at 0 K (Hartree): -425.434007
Internal energy at 298.15 K (Hartree): -425.42385
Enthalpy at 298.15 K (Hartree): -425.422906
Free energy at 298.15 K (Hartree): -425.469147
Heat capacity at 298.15 K (cal/mol K): 37.903
Atomization energy at 0 K (kcal/mol): -2116.9787951071
Atomization energy at 298.15 K (kcal/mol): -2131.0462918691
Atomization enthalpy at 298.15 K (kcal/mol): -2144.087183907
Atomization free energy at 298.15 K (kcal/mol): -1962.7766159741