Molecule SMILES: C#CC1CC2CCOC12
Rotational constants A, B, C (GHz): 2.79115, 1.50316, 1.25347
Dipole moment mu (Debye): 1.8106
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1067.3628
Zero-point vibrational energy (Hartree): 0.160355
Internal energy at 0 K (Hartree): -385.852654
Internal energy at 298.15 K (Hartree): -385.844745
Enthalpy at 298.15 K (Hartree): -385.8438
Free energy at 298.15 K (Hartree): -385.885266
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1889.535648021
Atomization energy at 298.15 K (kcal/mol): -1901.4602015481
Atomization enthalpy at 298.15 K (kcal/mol): -1912.128482057
Atomization free energy at 298.15 K (kcal/mol): -1760.7450733521