Molecule SMILES: CC1COC1C#CC=O
Rotational constants A, B, C (GHz): 3.63025, 0.78499, 0.69039
Dipole moment mu (Debye): 3.224
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1600.3545
Zero-point vibrational energy (Hartree): 0.133682
Internal energy at 0 K (Hartree): -421.781131
Internal energy at 298.15 K (Hartree): -421.77163
Enthalpy at 298.15 K (Hartree): -421.770686
Free energy at 298.15 K (Hartree): -421.817439
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1708.3210889651
Atomization energy at 298.15 K (kcal/mol): -1717.4689151671
Atomization enthalpy at 298.15 K (kcal/mol): -1726.951831175
Atomization free energy at 298.15 K (kcal/mol): -1594.96472566