Molecule SMILES: CC1(CC1CCO)C#C
Rotational constants A, B, C (GHz): 3.7314, 0.72963, 0.69018
Dipole moment mu (Debye): 1.5371
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1694.0192
Zero-point vibrational energy (Hartree): 0.179507
Internal energy at 0 K (Hartree): -387.042263
Internal energy at 298.15 K (Hartree): -387.031648
Enthalpy at 298.15 K (Hartree): -387.030703
Free energy at 298.15 K (Hartree): -387.078137
Heat capacity at 298.15 K (cal/mol K): 38.768
Atomization energy at 0 K (kcal/mol): -2008.1743820881
Atomization energy at 298.15 K (kcal/mol): -2020.1780017491
Atomization enthalpy at 298.15 K (kcal/mol): -2032.032274268
Atomization free energy at 298.15 K (kcal/mol): -1868.0597800051