Molecule SMILES: CC1CCN2N=NC=C12
Rotational constants A, B, C (GHz): 3.02775, 1.617, 1.10863
Dipole moment mu (Debye): 5.3837
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1083.4776
Zero-point vibrational energy (Hartree): 0.151272
Internal energy at 0 K (Hartree): -398.146104
Internal energy at 298.15 K (Hartree): -398.138708
Enthalpy at 298.15 K (Hartree): -398.137764
Free energy at 298.15 K (Hartree): -398.178055
Heat capacity at 298.15 K (cal/mol K): 28.348
Atomization energy at 0 K (kcal/mol): -1764.198882888
Atomization energy at 298.15 K (kcal/mol): -1775.55554077
Atomization enthalpy at 298.15 K (kcal/mol): -1785.631452783
Atomization free energy at 298.15 K (kcal/mol): -1641.010708571