Molecule SMILES: C1CC1OCC#CC=O
Rotational constants A, B, C (GHz): 8.4367, 0.48925, 0.48162
Dipole moment mu (Debye): 3.8616
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 2203.6048
Zero-point vibrational energy (Hartree): 0.132814
Internal energy at 0 K (Hartree): -421.768469
Internal energy at 298.15 K (Hartree): -421.758791
Enthalpy at 298.15 K (Hartree): -421.757847
Free energy at 298.15 K (Hartree): -421.805059
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1700.375570007
Atomization energy at 298.15 K (kcal/mol): -1709.412327116
Atomization enthalpy at 298.15 K (kcal/mol): -1718.8952431241
Atomization free energy at 298.15 K (kcal/mol): -1587.1961642401