Molecule SMILES: O=CC#CC1CCC=C1
Rotational constants A, B, C (GHz): 5.4623, 0.66788, 0.62234
Dipole moment mu (Debye): 4.0674
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1744.5439
Zero-point vibrational energy (Hartree): 0.135507
Internal energy at 0 K (Hartree): -384.679983
Internal energy at 298.15 K (Hartree): -384.67114
Enthalpy at 298.15 K (Hartree): -384.670196
Free energy at 298.15 K (Hartree): -384.715884
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1781.525661396
Atomization energy at 298.15 K (kcal/mol): -1791.0870160291
Atomization enthalpy at 298.15 K (kcal/mol): -1800.569932037
Atomization free energy at 298.15 K (kcal/mol): -1668.1699256