Molecule SMILES: CC1C2C3CCN=C3N12
Rotational constants A, B, C (GHz): 2.98959, 1.55873, 1.47313
Dipole moment mu (Debye): 3.2716
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 997.91
Zero-point vibrational energy (Hartree): 0.161189
Internal energy at 0 K (Hartree): -382.011231
Internal energy at 298.15 K (Hartree): -382.003683
Enthalpy at 298.15 K (Hartree): -382.002739
Free energy at 298.15 K (Hartree): -382.042982
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1828.1690328751
Atomization energy at 298.15 K (kcal/mol): -1840.3194896421
Atomization enthalpy at 298.15 K (kcal/mol): -1850.98839766
Atomization free energy at 298.15 K (kcal/mol): -1698.4779827911