Molecule SMILES: CC1OCC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.74253, 1.31655, 1.0485
Dipole moment mu (Debye): 1.5305
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1169.4982
Zero-point vibrational energy (Hartree): 0.133996
Internal energy at 0 K (Hartree): -421.813422
Internal energy at 298.15 K (Hartree): -421.804572
Enthalpy at 298.15 K (Hartree): -421.803628
Free energy at 298.15 K (Hartree): -421.847314
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1728.5839820841
Atomization energy at 298.15 K (kcal/mol): -1738.140316645
Atomization enthalpy at 298.15 K (kcal/mol): -1747.623232653
Atomization free energy at 298.15 K (kcal/mol): -1613.7115570351