Molecule SMILES: CC(O)C1COC1C#C
Rotational constants A, B, C (GHz): 2.14642, 1.40784, 0.97766
Dipole moment mu (Debye): 2.4118
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1247.2223
Zero-point vibrational energy (Hartree): 0.15656
Internal energy at 0 K (Hartree): -422.963575
Internal energy at 298.15 K (Hartree): -422.953829
Enthalpy at 298.15 K (Hartree): -422.952885
Free energy at 298.15 K (Hartree): -422.998521
Heat capacity at 298.15 K (cal/mol K): 35.58
Atomization energy at 0 K (kcal/mol): -1822.463721047
Atomization energy at 298.15 K (kcal/mol): -1833.2349130321
Atomization enthalpy at 298.15 K (kcal/mol): -1843.90382105
Atomization free energy at 298.15 K (kcal/mol): -1694.8817287121