Molecule SMILES: c1c2c(co1)OC=NC2
Rotational constants A, B, C (GHz): 3.84729, 1.61186, 1.14387
Dipole moment mu (Debye): 0.7806
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 974.1386
Zero-point vibrational energy (Hartree): 0.104216
Internal energy at 0 K (Hartree): -436.713405
Internal energy at 298.15 K (Hartree): -436.707069
Enthalpy at 298.15 K (Hartree): -436.706125
Free energy at 298.15 K (Hartree): -436.744341
Heat capacity at 298.15 K (cal/mol K): 24.704
Atomization energy at 0 K (kcal/mol): -1517.5608630011
Atomization energy at 298.15 K (kcal/mol): -1526.028469447
Atomization enthalpy at 298.15 K (kcal/mol): -1533.73239744
Atomization free energy at 298.15 K (kcal/mol): -1420.581857087