Molecule SMILES: C#CC1CC2CCC2O1
Rotational constants A, B, C (GHz): 2.51645, 1.56544, 1.42165
Dipole moment mu (Debye): 1.5188
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1028.0581
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -385.849674
Internal energy at 298.15 K (Hartree): -385.841731
Enthalpy at 298.15 K (Hartree): -385.840787
Free energy at 298.15 K (Hartree): -385.882262
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1887.6656712011
Atomization energy at 298.15 K (kcal/mol): -1899.5688894221
Atomization enthalpy at 298.15 K (kcal/mol): -1910.23779744
Atomization free energy at 298.15 K (kcal/mol): -1758.8600363161