Molecule SMILES: OC1C2COC1C1NC21
Rotational constants A, B, C (GHz): 2.8944, 1.76309, 1.60552
Dipole moment mu (Debye): 2.6804
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 905.054
Zero-point vibrational energy (Hartree): 0.151389
Internal energy at 0 K (Hartree): -439.050466
Internal energy at 298.15 K (Hartree): -439.04389
Enthalpy at 298.15 K (Hartree): -439.042945
Free energy at 298.15 K (Hartree): -439.080965
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1728.384434222
Atomization energy at 298.15 K (kcal/mol): -1740.255649484
Atomization enthalpy at 298.15 K (kcal/mol): -1750.330933988
Atomization free energy at 298.15 K (kcal/mol): -1604.389283331