Molecule SMILES: CN1N=CN=C1C1CO1
Rotational constants A, B, C (GHz): 3.32102, 1.4301, 1.07791
Dipole moment mu (Debye): 2.586
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1084.2598
Zero-point vibrational energy (Hartree): 0.126186
Internal energy at 0 K (Hartree): -434.065849
Internal energy at 298.15 K (Hartree): -434.058045
Enthalpy at 298.15 K (Hartree): -434.057101
Free energy at 298.15 K (Hartree): -434.098779
Heat capacity at 298.15 K (cal/mol K): 28.101
Atomization energy at 0 K (kcal/mol): -1577.504915244
Atomization energy at 298.15 K (kcal/mol): -1586.827816457
Atomization enthalpy at 298.15 K (kcal/mol): -1595.71773646
Atomization free energy at 298.15 K (kcal/mol): -1468.046010338