Molecule SMILES: CC#CC(O)C1OC1C
Rotational constants A, B, C (GHz): 3.31636, 0.8048, 0.69853
Dipole moment mu (Debye): 1.5443
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1668.7256
Zero-point vibrational energy (Hartree): 0.155245
Internal energy at 0 K (Hartree): -422.976339
Internal energy at 298.15 K (Hartree): -422.965395
Enthalpy at 298.15 K (Hartree): -422.964451
Free energy at 298.15 K (Hartree): -423.014785
Heat capacity at 298.15 K (cal/mol K): 37.103
Atomization energy at 0 K (kcal/mol): -1830.4732459231
Atomization energy at 298.15 K (kcal/mol): -1840.492682126
Atomization enthalpy at 298.15 K (kcal/mol): -1851.1615901441
Atomization free energy at 298.15 K (kcal/mol): -1705.087535088