Molecule SMILES: OC1CC=CC1CC#C
Rotational constants A, B, C (GHz): 3.28876, 1.0762, 0.88598
Dipole moment mu (Debye): 1.3782
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1321.5351
Zero-point vibrational energy (Hartree): 0.158582
Internal energy at 0 K (Hartree): -385.86503
Internal energy at 298.15 K (Hartree): -385.856169
Enthalpy at 298.15 K (Hartree): -385.855225
Free energy at 298.15 K (Hartree): -385.898746
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1897.301699405
Atomization energy at 298.15 K (kcal/mol): -1908.628864364
Atomization enthalpy at 298.15 K (kcal/mol): -1919.297772382
Atomization free energy at 298.15 K (kcal/mol): -1769.203894672