Molecule SMILES: N=C1OCOC2CNC12
Rotational constants A, B, C (GHz): 2.57512, 1.86646, 1.20325
Dipole moment mu (Debye): 2.6508
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1010.1592
Zero-point vibrational energy (Hartree): 0.138828
Internal energy at 0 K (Hartree): -455.12098
Internal energy at 298.15 K (Hartree): -455.113724
Enthalpy at 298.15 K (Hartree): -455.11278
Free energy at 298.15 K (Hartree): -455.152954
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1624.028432504
Atomization energy at 298.15 K (kcal/mol): -1634.583761393
Atomization enthalpy at 298.15 K (kcal/mol): -1644.066677401
Atomization free energy at 298.15 K (kcal/mol): -1507.336231355