Molecule SMILES: CC(O)(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.30614, 1.4171, 1.1631
Dipole moment mu (Debye): 5.2328
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1132.4133
Zero-point vibrational energy (Hartree): 0.145817
Internal energy at 0 K (Hartree): -439.078745
Internal energy at 298.15 K (Hartree): -439.069446
Enthalpy at 298.15 K (Hartree): -439.068501
Free energy at 298.15 K (Hartree): -439.112468
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1746.1297612331
Atomization energy at 298.15 K (kcal/mol): -1756.2922694881
Atomization enthalpy at 298.15 K (kcal/mol): -1766.367553992
Atomization free energy at 298.15 K (kcal/mol): -1624.157699358