Molecule SMILES: CC1OC1C#CC=O
Rotational constants A, B, C (GHz): 5.69697, 0.87303, 0.80699
Dipole moment mu (Debye): 3.0806
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1357.061
Zero-point vibrational energy (Hartree): 0.104279
Internal energy at 0 K (Hartree): -382.49532
Internal energy at 298.15 K (Hartree): -382.486848
Enthalpy at 298.15 K (Hartree): -382.485904
Free energy at 298.15 K (Hartree): -382.529524
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1433.162785028
Atomization energy at 298.15 K (kcal/mol): -1440.29003225
Atomization enthalpy at 298.15 K (kcal/mol): -1447.994587752
Atomization free energy at 298.15 K (kcal/mol): -1340.984222964