Molecule SMILES: CC1CC1(CC#C)C#N
Rotational constants A, B, C (GHz): 2.12202, 1.3086, 0.95711
Dipole moment mu (Debye): 4.3694
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1283.0985
Zero-point vibrational energy (Hartree): 0.145405
Internal energy at 0 K (Hartree): -364.78434
Internal energy at 298.15 K (Hartree): -364.774664
Enthalpy at 298.15 K (Hartree): -364.77372
Free energy at 298.15 K (Hartree): -364.819177
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1834.739679614
Atomization energy at 298.15 K (kcal/mol): -1844.6668719941
Atomization enthalpy at 298.15 K (kcal/mol): -1854.742784007
Atomization free energy at 298.15 K (kcal/mol): -1713.9787101091