Molecule SMILES: OC1C(CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.95076, 1.27682, 0.92974
Dipole moment mu (Debye): 2.5594
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1211.391
Zero-point vibrational energy (Hartree): 0.134517
Internal energy at 0 K (Hartree): -421.822043
Internal energy at 298.15 K (Hartree): -421.813371
Enthalpy at 298.15 K (Hartree): -421.812426
Free energy at 298.15 K (Hartree): -421.855492
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1733.9937371731
Atomization energy at 298.15 K (kcal/mol): -1743.6617683361
Atomization enthalpy at 298.15 K (kcal/mol): -1753.144056835
Atomization free energy at 298.15 K (kcal/mol): -1618.8433256371