Molecule SMILES: OC1CC1C(C=O)C#C
Rotational constants A, B, C (GHz): 2.33381, 1.36554, 0.94042
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1224.8343
Zero-point vibrational energy (Hartree): 0.13297
Internal energy at 0 K (Hartree): -421.778004
Internal energy at 298.15 K (Hartree): -421.768816
Enthalpy at 298.15 K (Hartree): -421.767872
Free energy at 298.15 K (Hartree): -421.81225
Heat capacity at 298.15 K (cal/mol K): 33.757
Atomization energy at 0 K (kcal/mol): -1706.3588683221
Atomization energy at 298.15 K (kcal/mol): -1715.7031048411
Atomization enthalpy at 298.15 K (kcal/mol): -1725.186020849
Atomization free energy at 298.15 K (kcal/mol): -1591.708581459