Molecule SMILES: OC1C2C(O)CC12C#C
Rotational constants A, B, C (GHz): 3.3055, 1.24126, 1.06217
Dipole moment mu (Debye): 2.7865
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1142.082
Zero-point vibrational energy (Hartree): 0.134555
Internal energy at 0 K (Hartree): -421.757621
Internal energy at 298.15 K (Hartree): -421.749135
Enthalpy at 298.15 K (Hartree): -421.748191
Free energy at 298.15 K (Hartree): -421.790222
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1693.568352375
Atomization energy at 298.15 K (kcal/mol): -1703.353100212
Atomization enthalpy at 298.15 K (kcal/mol): -1712.83601622
Atomization free energy at 298.15 K (kcal/mol): -1577.885813207