Molecule SMILES: CCC1OC1C#CC=O
Rotational constants A, B, C (GHz): 3.61867, 0.67264, 0.60193
Dipole moment mu (Debye): 3.1363
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1819.4556
Zero-point vibrational energy (Hartree): 0.132794
Internal energy at 0 K (Hartree): -421.783845
Internal energy at 298.15 K (Hartree): -421.774036
Enthalpy at 298.15 K (Hartree): -421.773092
Free energy at 298.15 K (Hartree): -421.820324
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1710.0241483911
Atomization energy at 298.15 K (kcal/mol): -1718.9787018211
Atomization enthalpy at 298.15 K (kcal/mol): -1728.461617829
Atomization free energy at 298.15 K (kcal/mol): -1596.7750891251