Molecule SMILES: C#CC12CC1OC2
Rotational constants A, B, C (GHz): 6.29213, 2.12853, 1.83692
Dipole moment mu (Debye): 1.0367
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 687.4107
Zero-point vibrational energy (Hartree): 0.100889
Internal energy at 0 K (Hartree): -307.235414
Internal energy at 298.15 K (Hartree): -307.229222
Enthalpy at 298.15 K (Hartree): -307.228278
Free energy at 298.15 K (Hartree): -307.26516
Heat capacity at 298.15 K (cal/mol K): 23.651
Atomization energy at 0 K (kcal/mol): -1310.593334585
Atomization energy at 298.15 K (kcal/mol): -1318.262749583
Atomization enthalpy at 298.15 K (kcal/mol): -1325.374936589
Atomization free energy at 298.15 K (kcal/mol): -1225.000479476