Molecule SMILES: CCC(=O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.77588, 1.08001, 0.91084
Dipole moment mu (Debye): 3.4339
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1334.9253
Zero-point vibrational energy (Hartree): 0.131732
Internal energy at 0 K (Hartree): -421.782667
Internal energy at 298.15 K (Hartree): -421.772961
Enthalpy at 298.15 K (Hartree): -421.772017
Free energy at 298.15 K (Hartree): -421.818374
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1709.2849427891
Atomization energy at 298.15 K (kcal/mol): -1718.304129646
Atomization enthalpy at 298.15 K (kcal/mol): -1727.787045654
Atomization free energy at 298.15 K (kcal/mol): -1595.551446575