Molecule SMILES: CC(C#N)C1(N)CC1O
Rotational constants A, B, C (GHz): 2.05364, 1.39842, 1.16106
Dipole moment mu (Debye): 2.7129
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1173.4461
Zero-point vibrational energy (Hartree): 0.158225
Internal energy at 0 K (Hartree): -419.200918
Internal energy at 298.15 K (Hartree): -419.191122
Enthalpy at 298.15 K (Hartree): -419.190178
Free energy at 298.15 K (Hartree): -419.235431
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1810.523479795
Atomization energy at 298.15 K (kcal/mol): -1821.262668821
Atomization enthalpy at 298.15 K (kcal/mol): -1831.931576839
Atomization free energy at 298.15 K (kcal/mol): -1682.309585897