Molecule SMILES: CN1C2CC=CC12C#C
Rotational constants A, B, C (GHz): 2.72916, 1.47988, 1.24506
Dipole moment mu (Debye): 1.7402
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1080.4416
Zero-point vibrational energy (Hartree): 0.14663
Internal energy at 0 K (Hartree): -364.754375
Internal energy at 298.15 K (Hartree): -364.746059
Enthalpy at 298.15 K (Hartree): -364.745115
Free energy at 298.15 K (Hartree): -364.786783
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1815.936372429
Atomization energy at 298.15 K (kcal/mol): -1826.7169770491
Atomization enthalpy at 298.15 K (kcal/mol): -1836.792889062
Atomization free energy at 298.15 K (kcal/mol): -1693.651183563