Molecule SMILES: CC(CO)C1OC1C#C
Rotational constants A, B, C (GHz): 2.27647, 1.11304, 0.85546
Dipole moment mu (Debye): 1.3543
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1384.5686
Zero-point vibrational energy (Hartree): 0.155906
Internal energy at 0 K (Hartree): -422.963238
Internal energy at 298.15 K (Hartree): -422.953138
Enthalpy at 298.15 K (Hartree): -422.952194
Free energy at 298.15 K (Hartree): -422.998894
Heat capacity at 298.15 K (cal/mol K): 36.525
Atomization energy at 0 K (kcal/mol): -1822.252250514
Atomization energy at 298.15 K (kcal/mol): -1832.801304313
Atomization enthalpy at 298.15 K (kcal/mol): -1843.470212331
Atomization free energy at 298.15 K (kcal/mol): -1695.115789569