Molecule SMILES: C#CC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.2307, 1.74161, 1.15124
Dipole moment mu (Debye): 1.4828
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1079.7895
Zero-point vibrational energy (Hartree): 0.134866
Internal energy at 0 K (Hartree): -384.642187
Internal energy at 298.15 K (Hartree): -384.634083
Enthalpy at 298.15 K (Hartree): -384.633139
Free energy at 298.15 K (Hartree): -384.675318
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1757.808331232
Atomization energy at 298.15 K (kcal/mol): -1767.8334150161
Atomization enthalpy at 298.15 K (kcal/mol): -1777.316331024
Atomization free energy at 298.15 K (kcal/mol): -1642.7143955061