Molecule SMILES: CN1C2CC3C2C13C#C
Rotational constants A, B, C (GHz): 2.90173, 1.61548, 1.26086
Dipole moment mu (Debye): 1.1353
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1036.8543
Zero-point vibrational energy (Hartree): 0.146853
Internal energy at 0 K (Hartree): -364.706226
Internal energy at 298.15 K (Hartree): -364.698304
Enthalpy at 298.15 K (Hartree): -364.697359
Free energy at 298.15 K (Hartree): -364.73826
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1785.722441588
Atomization energy at 298.15 K (kcal/mol): -1796.7502847541
Atomization enthalpy at 298.15 K (kcal/mol): -1806.825569258
Atomization free energy at 298.15 K (kcal/mol): -1663.202564356