Molecule SMILES: CC1=NC(O)=COC1=N
Rotational constants A, B, C (GHz): 3.01047, 1.46585, 0.99179
Dipole moment mu (Debye): 2.7853
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1125.941
Zero-point vibrational energy (Hartree): 0.112252
Internal energy at 0 K (Hartree): -453.96969
Internal energy at 298.15 K (Hartree): -453.961649
Enthalpy at 298.15 K (Hartree): -453.960705
Free energy at 298.15 K (Hartree): -454.002231
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1529.4352158081
Atomization energy at 298.15 K (kcal/mol): -1537.720844644
Atomization enthalpy at 298.15 K (kcal/mol): -1546.0177686421
Atomization free energy at 298.15 K (kcal/mol): -1426.469774034