Molecule SMILES: OC12CC1C(O)(C2)C#C
Rotational constants A, B, C (GHz): 2.88171, 1.32839, 1.09467
Dipole moment mu (Debye): 1.3912
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1127.3292
Zero-point vibrational energy (Hartree): 0.132974
Internal energy at 0 K (Hartree): -421.749996
Internal energy at 298.15 K (Hartree): -421.741134
Enthalpy at 298.15 K (Hartree): -421.74019
Free energy at 298.15 K (Hartree): -421.782962
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1688.7835962501
Atomization energy at 298.15 K (kcal/mol): -1698.332400703
Atomization enthalpy at 298.15 K (kcal/mol): -1707.815316711
Atomization free energy at 298.15 K (kcal/mol): -1573.3300978671