Molecule SMILES: OC1CN2N=CC=C2C1
Rotational constants A, B, C (GHz): 3.80974, 1.38377, 1.16004
Dipole moment mu (Debye): 3.0633
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1056.9695
Zero-point vibrational energy (Hartree): 0.139536
Internal energy at 0 K (Hartree): -418.03395
Internal energy at 298.15 K (Hartree): -418.026763
Enthalpy at 298.15 K (Hartree): -418.025819
Free energy at 298.15 K (Hartree): -418.065776
Heat capacity at 298.15 K (cal/mol K): 27.931
Atomization energy at 0 K (kcal/mol): -1706.092176997
Atomization energy at 298.15 K (kcal/mol): -1716.6914315161
Atomization enthalpy at 298.15 K (kcal/mol): -1726.174347524
Atomization free energy at 298.15 K (kcal/mol): -1589.5631281881