Molecule SMILES: O=CC1=CCC(C1)C#C
Rotational constants A, B, C (GHz): 3.91783, 0.93712, 0.78279
Dipole moment mu (Debye): 3.1573
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1403.2455
Zero-point vibrational energy (Hartree): 0.135007
Internal energy at 0 K (Hartree): -384.685712
Internal energy at 298.15 K (Hartree): -384.677182
Enthalpy at 298.15 K (Hartree): -384.676238
Free energy at 298.15 K (Hartree): -384.71929
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1785.1206604571
Atomization energy at 298.15 K (kcal/mol): -1794.878425407
Atomization enthalpy at 298.15 K (kcal/mol): -1804.361341415
Atomization free energy at 298.15 K (kcal/mol): -1670.3072212541