Molecule SMILES: OC12CC1C(C=C2)C#C
Rotational constants A, B, C (GHz): 3.22273, 1.19312, 1.14133
Dipole moment mu (Debye): 1.8811
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1139.8576
Zero-point vibrational energy (Hartree): 0.134843
Internal energy at 0 K (Hartree): -384.642022
Internal energy at 298.15 K (Hartree): -384.633846
Enthalpy at 298.15 K (Hartree): -384.632902
Free energy at 298.15 K (Hartree): -384.67446
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1757.704792247
Atomization energy at 298.15 K (kcal/mol): -1767.6846953831
Atomization enthalpy at 298.15 K (kcal/mol): -1777.167611391
Atomization free energy at 298.15 K (kcal/mol): -1642.175992784