Molecule SMILES: OCC12C3C(O)C1CN23
Rotational constants A, B, C (GHz): 2.94773, 1.36499, 1.16967
Dipole moment mu (Debye): 0.183
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1093.9002
Zero-point vibrational energy (Hartree): 0.147944
Internal energy at 0 K (Hartree): -439.00193
Internal energy at 298.15 K (Hartree): -438.993818
Enthalpy at 298.15 K (Hartree): -438.992874
Free energy at 298.15 K (Hartree): -439.034792
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1697.9276573981
Atomization energy at 298.15 K (kcal/mol): -1708.8350188361
Atomization enthalpy at 298.15 K (kcal/mol): -1718.910930849
Atomization free energy at 298.15 K (kcal/mol): -1575.415310274