Molecule SMILES: OC1CC(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.3556, 1.09616, 0.90043
Dipole moment mu (Debye): 1.2798
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1264.1558
Zero-point vibrational energy (Hartree): 0.134688
Internal energy at 0 K (Hartree): -421.819113
Internal energy at 298.15 K (Hartree): -421.810404
Enthalpy at 298.15 K (Hartree): -421.809459
Free energy at 298.15 K (Hartree): -421.852941
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1732.1551358031
Atomization energy at 298.15 K (kcal/mol): -1741.7999491331
Atomization enthalpy at 298.15 K (kcal/mol): -1751.282237632
Atomization free energy at 298.15 K (kcal/mol): -1617.2425501781