Molecule SMILES: CC1C2N=CNC12C#C
Rotational constants A, B, C (GHz): 2.7138, 1.51755, 1.25201
Dipole moment mu (Debye): 2.2081
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1053.6
Zero-point vibrational energy (Hartree): 0.135683
Internal energy at 0 K (Hartree): -380.83386
Internal energy at 298.15 K (Hartree): -380.825443
Enthalpy at 298.15 K (Hartree): -380.824499
Free energy at 298.15 K (Hartree): -380.866571
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1717.20975395
Atomization energy at 298.15 K (kcal/mol): -1727.037799908
Atomization enthalpy at 298.15 K (kcal/mol): -1736.520715916
Atomization free energy at 298.15 K (kcal/mol): -1601.4920742781