Molecule SMILES: OC1C2C3NC1C23O
Rotational constants A, B, C (GHz): 4.18897, 1.89554, 1.69656
Dipole moment mu (Debye): 3.4907
Isotropic polarizability alpha (Bohr^3): 59.83
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 783.5503
Zero-point vibrational energy (Hartree): 0.120209
Internal energy at 0 K (Hartree): -399.713995
Internal energy at 298.15 K (Hartree): -399.707598
Enthalpy at 298.15 K (Hartree): -399.706654
Free energy at 298.15 K (Hartree): -399.744144
Heat capacity at 298.15 K (cal/mol K): 26.04
Atomization energy at 0 K (kcal/mol): -1421.436524345
Atomization energy at 298.15 K (kcal/mol): -1430.7537779771
Atomization enthalpy at 298.15 K (kcal/mol): -1439.051329484
Atomization free energy at 298.15 K (kcal/mol): -1319.7198254811