Molecule SMILES: O=CC1CC=CC1C#C
Rotational constants A, B, C (GHz): 1.98535, 1.76539, 1.03299
Dipole moment mu (Debye): 2.9779
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1142.151
Zero-point vibrational energy (Hartree): 0.134478
Internal energy at 0 K (Hartree): -384.671237
Internal energy at 298.15 K (Hartree): -384.662619
Enthalpy at 298.15 K (Hartree): -384.661675
Free energy at 298.15 K (Hartree): -384.705222
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1776.0374676821
Atomization energy at 298.15 K (kcal/mol): -1785.7400118401
Atomization enthalpy at 298.15 K (kcal/mol): -1795.222927848
Atomization free energy at 298.15 K (kcal/mol): -1661.479424642