Molecule SMILES: CC1CC1(CC#N)C#C
Rotational constants A, B, C (GHz): 2.07719, 1.32188, 0.95367
Dipole moment mu (Debye): 4.4126
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1282.2157
Zero-point vibrational energy (Hartree): 0.145315
Internal energy at 0 K (Hartree): -364.784701
Internal energy at 298.15 K (Hartree): -364.775041
Enthalpy at 298.15 K (Hartree): -364.774096
Free energy at 298.15 K (Hartree): -364.819456
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -1834.966210363
Atomization energy at 298.15 K (kcal/mol): -1844.9034428871
Atomization enthalpy at 298.15 K (kcal/mol): -1854.978727391
Atomization free energy at 298.15 K (kcal/mol): -1714.1537851201