Molecule SMILES: CC1(CO)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.36335, 1.16794, 1.10266
Dipole moment mu (Debye): 4.3867
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1211.3764
Zero-point vibrational energy (Hartree): 0.145358
Internal energy at 0 K (Hartree): -439.079639
Internal energy at 298.15 K (Hartree): -439.069641
Enthalpy at 298.15 K (Hartree): -439.068697
Free energy at 298.15 K (Hartree): -439.114323
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1746.6907542791
Atomization energy at 298.15 K (kcal/mol): -1756.414633743
Atomization enthalpy at 298.15 K (kcal/mol): -1766.490545756
Atomization free energy at 298.15 K (kcal/mol): -1625.321728553