Molecule SMILES: CC(C)(O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.67133, 1.2008, 1.04241
Dipole moment mu (Debye): 1.2665
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1231.2936
Zero-point vibrational energy (Hartree): 0.154659
Internal energy at 0 K (Hartree): -422.966664
Internal energy at 298.15 K (Hartree): -422.956555
Enthalpy at 298.15 K (Hartree): -422.95561
Free energy at 298.15 K (Hartree): -423.001606
Heat capacity at 298.15 K (cal/mol K): 37.749
Atomization energy at 0 K (kcal/mol): -1824.402096348
Atomization energy at 298.15 K (kcal/mol): -1834.945502566
Atomization enthalpy at 298.15 K (kcal/mol): -1845.613783075
Atomization free energy at 298.15 K (kcal/mol): -1696.817593977