Molecule SMILES: N=C1NC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 4.16217, 1.11161, 0.93099
Dipole moment mu (Debye): 3.539
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1208.6678
Zero-point vibrational energy (Hartree): 0.113026
Internal energy at 0 K (Hartree): -453.940209
Internal energy at 298.15 K (Hartree): -453.932363
Enthalpy at 298.15 K (Hartree): -453.931419
Free energy at 298.15 K (Hartree): -453.973146
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1510.935622979
Atomization energy at 298.15 K (kcal/mol): -1519.34361607
Atomization enthalpy at 298.15 K (kcal/mol): -1527.640540068
Atomization free energy at 298.15 K (kcal/mol): -1408.218674769