Molecule SMILES: CC1OCC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.00967, 1.50033, 1.25456
Dipole moment mu (Debye): 2.6391
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1108.6753
Zero-point vibrational energy (Hartree): 0.132378
Internal energy at 0 K (Hartree): -421.779743
Internal energy at 298.15 K (Hartree): -421.770369
Enthalpy at 298.15 K (Hartree): -421.769425
Free energy at 298.15 K (Hartree): -421.814322
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1707.4501064731
Atomization energy at 298.15 K (kcal/mol): -1716.6776263181
Atomization enthalpy at 298.15 K (kcal/mol): -1726.160542326
Atomization free energy at 298.15 K (kcal/mol): -1593.008780107