Molecule SMILES: N=C1OC2C3NC=C1C23
Rotational constants A, B, C (GHz): 3.50397, 1.83779, 1.47482
Dipole moment mu (Debye): 4.7845
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 870.5301
Zero-point vibrational energy (Hartree): 0.114811
Internal energy at 0 K (Hartree): -416.744409
Internal energy at 298.15 K (Hartree): -416.737937
Enthalpy at 298.15 K (Hartree): -416.736993
Free energy at 298.15 K (Hartree): -416.775074
Heat capacity at 298.15 K (cal/mol K): 26.178
Atomization energy at 0 K (kcal/mol): -1524.745213542
Atomization energy at 298.15 K (kcal/mol): -1534.016031508
Atomization enthalpy at 298.15 K (kcal/mol): -1542.312955506
Atomization free energy at 298.15 K (kcal/mol): -1420.858588556