Molecule SMILES: CC1COC1C(O)C#C
Rotational constants A, B, C (GHz): 2.6929, 1.23366, 0.91868
Dipole moment mu (Debye): 1.2825
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1285.0346
Zero-point vibrational energy (Hartree): 0.156568
Internal energy at 0 K (Hartree): -422.963584
Internal energy at 298.15 K (Hartree): -422.953694
Enthalpy at 298.15 K (Hartree): -422.95275
Free energy at 298.15 K (Hartree): -422.999003
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1822.4693686281
Atomization energy at 298.15 K (kcal/mol): -1833.150199317
Atomization enthalpy at 298.15 K (kcal/mol): -1843.819107335
Atomization free energy at 298.15 K (kcal/mol): -1695.18418805