Molecule SMILES: CNc1cc2n(n1)CC2
Rotational constants A, B, C (GHz): 5.5324, 1.04149, 0.89763
Dipole moment mu (Debye): 1.7702
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1305.222
Zero-point vibrational energy (Hartree): 0.14992
Internal energy at 0 K (Hartree): -398.10758
Internal energy at 298.15 K (Hartree): -398.099286
Enthalpy at 298.15 K (Hartree): -398.098342
Free energy at 298.15 K (Hartree): -398.141142
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1740.024726172
Atomization energy at 298.15 K (kcal/mol): -1750.817880972
Atomization enthalpy at 298.15 K (kcal/mol): -1760.893792985
Atomization free energy at 298.15 K (kcal/mol): -1617.847468854