Molecule SMILES: CC1C(C)C1CCC#C
Rotational constants A, B, C (GHz): 3.00998, 0.77089, 0.72372
Dipole moment mu (Debye): 0.9251
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1695.8651
Zero-point vibrational energy (Hartree): 0.203409
Internal energy at 0 K (Hartree): -351.116306
Internal energy at 298.15 K (Hartree): -351.105513
Enthalpy at 298.15 K (Hartree): -351.104569
Free energy at 298.15 K (Hartree): -351.15257
Heat capacity at 298.15 K (cal/mol K): 39.575
Atomization energy at 0 K (kcal/mol): -2190.9702638241
Atomization energy at 298.15 K (kcal/mol): -2204.6399198801
Atomization enthalpy at 298.15 K (kcal/mol): -2217.680811918
Atomization free energy at 298.15 K (kcal/mol): -2037.9854521511