Molecule SMILES: CN=C1OC=CC=N1
Rotational constants A, B, C (GHz): 5.12787, 1.72735, 1.30255
Dipole moment mu (Debye): 4.2826
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 898.1593
Zero-point vibrational energy (Hartree): 0.107638
Internal energy at 0 K (Hartree): -378.739088
Internal energy at 298.15 K (Hartree): -378.731973
Enthalpy at 298.15 K (Hartree): -378.731029
Free energy at 298.15 K (Hartree): -378.771029
Heat capacity at 298.15 K (cal/mol K): 25.436
Atomization energy at 0 K (kcal/mol): -1425.254289101
Atomization energy at 298.15 K (kcal/mol): -1433.232438527
Atomization enthalpy at 298.15 K (kcal/mol): -1440.936994029
Atomization free energy at 298.15 K (kcal/mol): -1331.295484004