Molecule SMILES: OCC12C3CN1CC23O
Rotational constants A, B, C (GHz): 2.54767, 1.5428, 1.24083
Dipole moment mu (Debye): 2.6038
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1059.5188
Zero-point vibrational energy (Hartree): 0.147781
Internal energy at 0 K (Hartree): -438.993435
Internal energy at 298.15 K (Hartree): -438.985247
Enthalpy at 298.15 K (Hartree): -438.984303
Free energy at 298.15 K (Hartree): -439.026355
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1692.596968443
Atomization energy at 298.15 K (kcal/mol): -1703.4566391971
Atomization enthalpy at 298.15 K (kcal/mol): -1713.53255121
Atomization free energy at 298.15 K (kcal/mol): -1570.121016841