Molecule SMILES: N=COC1=NC=CC=C1
Rotational constants A, B, C (GHz): 5.33787, 1.01211, 0.85079
Dipole moment mu (Debye): 3.2005
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1285.1279
Zero-point vibrational energy (Hartree): 0.114909
Internal energy at 0 K (Hartree): -416.870515
Internal energy at 298.15 K (Hartree): -416.863081
Enthalpy at 298.15 K (Hartree): -416.862137
Free energy at 298.15 K (Hartree): -416.903401
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1603.877863496
Atomization energy at 298.15 K (kcal/mol): -1612.545017804
Atomization enthalpy at 298.15 K (kcal/mol): -1620.841941802
Atomization free energy at 298.15 K (kcal/mol): -1501.384935999