Molecule SMILES: CC(O)C(C#N)C1CC1
Rotational constants A, B, C (GHz): 1.92052, 1.44266, 0.87785
Dipole moment mu (Debye): 3.4365
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1337.1078
Zero-point vibrational energy (Hartree): 0.16922
Internal energy at 0 K (Hartree): -403.150171
Internal energy at 298.15 K (Hartree): -403.14015
Enthalpy at 298.15 K (Hartree): -403.139206
Free energy at 298.15 K (Hartree): -403.185635
Heat capacity at 298.15 K (cal/mol K): 36.429
Atomization energy at 0 K (kcal/mol): -1927.2834519161
Atomization energy at 298.15 K (kcal/mol): -1938.77063167
Atomization enthalpy at 298.15 K (kcal/mol): -1950.032535693
Atomization free energy at 298.15 K (kcal/mol): -1793.28894511