Molecule SMILES: C#CC1(CC1)CC=O
Rotational constants A, B, C (GHz): 2.92102, 1.53672, 1.15604
Dipole moment mu (Debye): 2.5193
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1040.9106
Zero-point vibrational energy (Hartree): 0.127552
Internal energy at 0 K (Hartree): -346.56537
Internal energy at 298.15 K (Hartree): -346.556871
Enthalpy at 298.15 K (Hartree): -346.555927
Free energy at 298.15 K (Hartree): -346.598998
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1613.453023327
Atomization energy at 298.15 K (kcal/mol): -1622.341060803
Atomization enthalpy at 298.15 K (kcal/mol): -1631.231608315
Atomization free energy at 298.15 K (kcal/mol): -1507.798077979