Molecule SMILES: O=CC1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.03273, 0.97322, 0.90896
Dipole moment mu (Debye): 4.2453
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1308.7091
Zero-point vibrational energy (Hartree): 0.109611
Internal energy at 0 K (Hartree): -420.599688
Internal energy at 298.15 K (Hartree): -420.59076
Enthalpy at 298.15 K (Hartree): -420.589816
Free energy at 298.15 K (Hartree): -420.634421
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1594.8065933921
Atomization energy at 298.15 K (kcal/mol): -1602.5368767631
Atomization enthalpy at 298.15 K (kcal/mol): -1610.833800761
Atomization free energy at 298.15 K (kcal/mol): -1493.8328651841