Molecule SMILES: CC1COC(C#C)C1O
Rotational constants A, B, C (GHz): 2.03983, 1.60718, 1.30675
Dipole moment mu (Debye): 1.24
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1088.7421
Zero-point vibrational energy (Hartree): 0.158366
Internal energy at 0 K (Hartree): -422.991492
Internal energy at 298.15 K (Hartree): -422.98234
Enthalpy at 298.15 K (Hartree): -422.981396
Free energy at 298.15 K (Hartree): -423.025859
Heat capacity at 298.15 K (cal/mol K): 34.483
Atomization energy at 0 K (kcal/mol): -1839.9818898001
Atomization energy at 298.15 K (kcal/mol): -1851.1258221311
Atomization enthalpy at 298.15 K (kcal/mol): -1861.794730149
Atomization free energy at 298.15 K (kcal/mol): -1712.0365697541