Molecule SMILES: O=C1C2CC1C(C2)C#C
Rotational constants A, B, C (GHz): 3.92235, 1.17802, 1.14867
Dipole moment mu (Debye): 2.443
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1104.4095
Zero-point vibrational energy (Hartree): 0.136517
Internal energy at 0 K (Hartree): -384.660099
Internal energy at 298.15 K (Hartree): -384.6525
Enthalpy at 298.15 K (Hartree): -384.651555
Free energy at 298.15 K (Hartree): -384.692154
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1769.0482724401
Atomization energy at 298.15 K (kcal/mol): -1779.3902482691
Atomization enthalpy at 298.15 K (kcal/mol): -1788.872536768
Atomization free energy at 298.15 K (kcal/mol): -1653.27913703