Molecule SMILES: CC1=C(CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.95383, 1.2987, 0.9173
Dipole moment mu (Debye): 3.1233
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1231.1683
Zero-point vibrational energy (Hartree): 0.134367
Internal energy at 0 K (Hartree): -384.715246
Internal energy at 298.15 K (Hartree): -384.706205
Enthalpy at 298.15 K (Hartree): -384.705261
Free energy at 298.15 K (Hartree): -384.74946
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1803.653511263
Atomization energy at 298.15 K (kcal/mol): -1813.0906191141
Atomization enthalpy at 298.15 K (kcal/mol): -1822.573535122
Atomization free energy at 298.15 K (kcal/mol): -1689.2391677841