Molecule SMILES: CC1CC1OC(=O)C#C
Rotational constants A, B, C (GHz): 3.3097, 0.94259, 0.91359
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1360.3818
Zero-point vibrational energy (Hartree): 0.132962
Internal energy at 0 K (Hartree): -421.802753
Internal energy at 298.15 K (Hartree): -421.793359
Enthalpy at 298.15 K (Hartree): -421.792415
Free energy at 298.15 K (Hartree): -421.838095
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1721.8890885631
Atomization energy at 298.15 K (kcal/mol): -1731.104058228
Atomization enthalpy at 298.15 K (kcal/mol): -1740.5869742361
Atomization free energy at 298.15 K (kcal/mol): -1607.926551564