Molecule SMILES: CN1C=NC=C1C1CN1
Rotational constants A, B, C (GHz): 2.99502, 1.3841, 1.0116
Dipole moment mu (Debye): 2.4155
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1169.782
Zero-point vibrational energy (Hartree): 0.150292
Internal energy at 0 K (Hartree): -398.136009
Internal energy at 298.15 K (Hartree): -398.12772
Enthalpy at 298.15 K (Hartree): -398.126776
Free energy at 298.15 K (Hartree): -398.169675
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1757.864179533
Atomization energy at 298.15 K (kcal/mol): -1768.6604718781
Atomization enthalpy at 298.15 K (kcal/mol): -1778.736383891
Atomization free energy at 298.15 K (kcal/mol): -1635.752183151