Molecule SMILES: C#CC12CC3OC1CC23
Rotational constants A, B, C (GHz): 3.37179, 1.58458, 1.3709
Dipole moment mu (Debye): 1.173
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 965.4179
Zero-point vibrational energy (Hartree): 0.136902
Internal energy at 0 K (Hartree): -384.614656
Internal energy at 298.15 K (Hartree): -384.607806
Enthalpy at 298.15 K (Hartree): -384.606862
Free energy at 298.15 K (Hartree): -384.645619
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1740.5323809531
Atomization energy at 298.15 K (kcal/mol): -1751.3443610231
Atomization enthalpy at 298.15 K (kcal/mol): -1760.827277031
Atomization free energy at 298.15 K (kcal/mol): -1624.0780057151