Molecule SMILES: CC#CC1CC(O)C1
Rotational constants A, B, C (GHz): 6.38886, 0.82183, 0.81625
Dipole moment mu (Debye): 1.5384
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1452.7823
Zero-point vibrational energy (Hartree): 0.152496
Internal energy at 0 K (Hartree): -347.770332
Internal energy at 298.15 K (Hartree): -347.761302
Enthalpy at 298.15 K (Hartree): -347.760358
Free energy at 298.15 K (Hartree): -347.80598
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1741.725903071
Atomization energy at 298.15 K (kcal/mol): -1752.0578387561
Atomization enthalpy at 298.15 K (kcal/mol): -1762.134378278
Atomization free energy at 298.15 K (kcal/mol): -1623.967564131