Molecule SMILES: CN1C2C3CC2C13C#C
Rotational constants A, B, C (GHz): 2.31222, 1.92235, 1.25273
Dipole moment mu (Debye): 1.1991
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1037.1487
Zero-point vibrational energy (Hartree): 0.146545
Internal energy at 0 K (Hartree): -364.677673
Internal energy at 298.15 K (Hartree): -364.669799
Enthalpy at 298.15 K (Hartree): -364.668854
Free energy at 298.15 K (Hartree): -364.709664
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1767.805177111
Atomization energy at 298.15 K (kcal/mol): -1778.8631407091
Atomization enthalpy at 298.15 K (kcal/mol): -1788.938425213
Atomization free energy at 298.15 K (kcal/mol): -1645.258316992