Molecule SMILES: N=C1NC2=CCOC2O1
Rotational constants A, B, C (GHz): 4.43092, 1.36768, 1.10792
Dipole moment mu (Debye): 2.9958
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1042.3322
Zero-point vibrational energy (Hartree): 0.115362
Internal energy at 0 K (Hartree): -453.957881
Internal energy at 298.15 K (Hartree): -453.951065
Enthalpy at 298.15 K (Hartree): -453.950121
Free energy at 298.15 K (Hartree): -453.989265
Heat capacity at 298.15 K (cal/mol K): 26.552
Atomization energy at 0 K (kcal/mol): -1522.024962027
Atomization energy at 298.15 K (kcal/mol): -1531.0792893881
Atomization enthalpy at 298.15 K (kcal/mol): -1539.376213386
Atomization free energy at 298.15 K (kcal/mol): -1418.33349234