Molecule SMILES: CN1C2CC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.66365, 1.70576, 1.28578
Dipole moment mu (Debye): 1.0731
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1026.2067
Zero-point vibrational energy (Hartree): 0.146609
Internal energy at 0 K (Hartree): -364.713332
Internal energy at 298.15 K (Hartree): -364.705372
Enthalpy at 298.15 K (Hartree): -364.704428
Free energy at 298.15 K (Hartree): -364.745222
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1790.181520542
Atomization energy at 298.15 K (kcal/mol): -1801.1855183661
Atomization enthalpy at 298.15 K (kcal/mol): -1811.261430379
Atomization free energy at 298.15 K (kcal/mol): -1667.571282014