Molecule SMILES: N=C1OC2C3NC3C12
Rotational constants A, B, C (GHz): 4.38923, 2.10053, 1.89278
Dipole moment mu (Debye): 4.0614
Isotropic polarizability alpha (Bohr^3): 61.65
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 726.8905
Zero-point vibrational energy (Hartree): 0.108872
Internal energy at 0 K (Hartree): -378.648688
Internal energy at 298.15 K (Hartree): -378.642866
Enthalpy at 298.15 K (Hartree): -378.641922
Free energy at 298.15 K (Hartree): -378.678478
Heat capacity at 298.15 K (cal/mol K): 23.36
Atomization energy at 0 K (kcal/mol): -1368.527475501
Atomization energy at 298.15 K (kcal/mol): -1377.316994064
Atomization enthalpy at 298.15 K (kcal/mol): -1385.021549566
Atomization free energy at 298.15 K (kcal/mol): -1273.218898545