Molecule SMILES: CC1OC1(C)C#CCO
Rotational constants A, B, C (GHz): 4.22065, 0.66125, 0.62261
Dipole moment mu (Debye): 2.5017
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1841.3698
Zero-point vibrational energy (Hartree): 0.155119
Internal energy at 0 K (Hartree): -422.974087
Internal energy at 298.15 K (Hartree): -422.96329
Enthalpy at 298.15 K (Hartree): -422.962346
Free energy at 298.15 K (Hartree): -423.011451
Heat capacity at 298.15 K (cal/mol K): 37.315
Atomization energy at 0 K (kcal/mol): -1829.0600956551
Atomization energy at 298.15 K (kcal/mol): -1839.1717756811
Atomization enthalpy at 298.15 K (kcal/mol): -1849.840683699
Atomization free energy at 298.15 K (kcal/mol): -1702.9954200821