Molecule SMILES: CC(O)C1CC1(C)C#C
Rotational constants A, B, C (GHz): 2.75779, 0.99016, 0.95042
Dipole moment mu (Debye): 1.351
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1391.2066
Zero-point vibrational energy (Hartree): 0.178894
Internal energy at 0 K (Hartree): -387.048634
Internal energy at 298.15 K (Hartree): -387.03802
Enthalpy at 298.15 K (Hartree): -387.037076
Free energy at 298.15 K (Hartree): -387.083938
Heat capacity at 298.15 K (cal/mol K): 39.527
Atomization energy at 0 K (kcal/mol): -2012.172241927
Atomization energy at 298.15 K (kcal/mol): -2024.176489097
Atomization enthalpy at 298.15 K (kcal/mol): -2036.031389125
Atomization free energy at 298.15 K (kcal/mol): -1871.699959714