Molecule SMILES: N=C1C=CN=C2CCN12
Rotational constants A, B, C (GHz): 2.54704, 2.07096, 1.15906
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1007.31
Zero-point vibrational energy (Hartree): 0.128301
Internal energy at 0 K (Hartree): -396.961373
Internal energy at 298.15 K (Hartree): -396.954523
Enthalpy at 298.15 K (Hartree): -396.953579
Free energy at 298.15 K (Hartree): -396.992625
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1648.621137723
Atomization energy at 298.15 K (kcal/mol): -1658.543310031
Atomization enthalpy at 298.15 K (kcal/mol): -1667.433230034
Atomization free energy at 298.15 K (kcal/mol): -1538.365296387