Molecule SMILES: CC1OC(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.13822, 1.51804, 1.04203
Dipole moment mu (Debye): 2.9166
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1166.3144
Zero-point vibrational energy (Hartree): 0.132381
Internal energy at 0 K (Hartree): -421.780612
Internal energy at 298.15 K (Hartree): -421.771257
Enthalpy at 298.15 K (Hartree): -421.770313
Free energy at 298.15 K (Hartree): -421.815713
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -1707.9954117941
Atomization energy at 298.15 K (kcal/mol): -1717.23485431
Atomization enthalpy at 298.15 K (kcal/mol): -1726.717770318
Atomization free energy at 298.15 K (kcal/mol): -1593.881645126