Molecule SMILES: CC1(O)CCOC1
Rotational constants A, B, C (GHz): 4.14556, 2.26051, 2.13614
Dipole moment mu (Debye): 1.1467
Isotropic polarizability alpha (Bohr^3): 59.29
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 713.3081
Zero-point vibrational energy (Hartree): 0.14846
Internal energy at 0 K (Hartree): -346.859213
Internal energy at 298.15 K (Hartree): -346.851913
Enthalpy at 298.15 K (Hartree): -346.850969
Free energy at 298.15 K (Hartree): -346.890853
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1564.6717286851
Atomization energy at 298.15 K (kcal/mol): -1575.199447178
Atomization enthalpy at 298.15 K (kcal/mol): -1584.683618204
Atomization free energy at 298.15 K (kcal/mol): -1453.269428406