Molecule SMILES: CC1CC1C#CC1CO1
Rotational constants A, B, C (GHz): 3.81414, 0.72708, 0.66728
Dipole moment mu (Debye): 2.1842
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1720.3873
Zero-point vibrational energy (Hartree): 0.157714
Internal energy at 0 K (Hartree): -385.82692
Internal energy at 298.15 K (Hartree): -385.817435
Enthalpy at 298.15 K (Hartree): -385.816491
Free energy at 298.15 K (Hartree): -385.863775
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1873.387331415
Atomization energy at 298.15 K (kcal/mol): -1884.3229307581
Atomization enthalpy at 298.15 K (kcal/mol): -1894.991838776
Atomization free energy at 298.15 K (kcal/mol): -1747.259277433