Molecule SMILES: CC(O)(C#C)C1COC1
Rotational constants A, B, C (GHz): 2.61544, 1.27994, 1.06353
Dipole moment mu (Debye): 2.0528
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1194.5873
Zero-point vibrational energy (Hartree): 0.156153
Internal energy at 0 K (Hartree): -422.963932
Internal energy at 298.15 K (Hartree): -422.954136
Enthalpy at 298.15 K (Hartree): -422.953192
Free energy at 298.15 K (Hartree): -422.998692
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -1822.6877417601
Atomization energy at 298.15 K (kcal/mol): -1833.4275582951
Atomization enthalpy at 298.15 K (kcal/mol): -1844.096466313
Atomization free energy at 298.15 K (kcal/mol): -1694.9890327511