Molecule SMILES: CC1CC2C(OC12)C#C
Rotational constants A, B, C (GHz): 4.45478, 1.05301, 0.96061
Dipole moment mu (Debye): 1.7855
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1271.2902
Zero-point vibrational energy (Hartree): 0.158164
Internal energy at 0 K (Hartree): -385.822539
Internal energy at 298.15 K (Hartree): -385.813966
Enthalpy at 298.15 K (Hartree): -385.813022
Free energy at 298.15 K (Hartree): -385.855918
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1870.6382144861
Atomization energy at 298.15 K (kcal/mol): -1882.1461020371
Atomization enthalpy at 298.15 K (kcal/mol): -1892.815010055
Atomization free energy at 298.15 K (kcal/mol): -1742.32893922