Molecule SMILES: CC1C=CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.32465, 1.53037, 1.21684
Dipole moment mu (Debye): 1.1134
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1114.2431
Zero-point vibrational energy (Hartree): 0.157185
Internal energy at 0 K (Hartree): -385.865674
Internal energy at 298.15 K (Hartree): -385.856445
Enthalpy at 298.15 K (Hartree): -385.855501
Free energy at 298.15 K (Hartree): -385.899092
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1897.7058152011
Atomization energy at 298.15 K (kcal/mol): -1908.8020568481
Atomization enthalpy at 298.15 K (kcal/mol): -1919.470964866
Atomization free energy at 298.15 K (kcal/mol): -1769.4210127861