Molecule SMILES: O=CC1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.2816, 1.27184, 0.9874
Dipole moment mu (Debye): 3.4368
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1203.2663
Zero-point vibrational energy (Hartree): 0.108641
Internal energy at 0 K (Hartree): -420.595992
Internal energy at 298.15 K (Hartree): -420.586892
Enthalpy at 298.15 K (Hartree): -420.585947
Free energy at 298.15 K (Hartree): -420.630183
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1592.4873201281
Atomization energy at 298.15 K (kcal/mol): -1600.1096719511
Atomization enthalpy at 298.15 K (kcal/mol): -1608.40596844
Atomization free energy at 298.15 K (kcal/mol): -1491.1734820421