Molecule SMILES: CC1CC1(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.40631, 1.33665, 1.07977
Dipole moment mu (Debye): 1.9057
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1211.1796
Zero-point vibrational energy (Hartree): 0.15668
Internal energy at 0 K (Hartree): -385.821852
Internal energy at 298.15 K (Hartree): -385.812499
Enthalpy at 298.15 K (Hartree): -385.811555
Free energy at 298.15 K (Hartree): -385.855932
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1870.207115803
Atomization energy at 298.15 K (kcal/mol): -1881.2255463341
Atomization enthalpy at 298.15 K (kcal/mol): -1891.894454352
Atomization free energy at 298.15 K (kcal/mol): -1742.3377243461