Molecule SMILES: CC1OC1C(CO)C#C
Rotational constants A, B, C (GHz): 2.69482, 1.10058, 0.89173
Dipole moment mu (Debye): 1.5934
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1347.9623
Zero-point vibrational energy (Hartree): 0.156099
Internal energy at 0 K (Hartree): -422.963459
Internal energy at 298.15 K (Hartree): -422.953423
Enthalpy at 298.15 K (Hartree): -422.952479
Free energy at 298.15 K (Hartree): -422.999024
Heat capacity at 298.15 K (cal/mol K): 36.313
Atomization energy at 0 K (kcal/mol): -1822.3909300031
Atomization energy at 298.15 K (kcal/mol): -1832.9801443781
Atomization enthalpy at 298.15 K (kcal/mol): -1843.649052396
Atomization free energy at 298.15 K (kcal/mol): -1695.1973657391