Molecule SMILES: CC(NC1CC1O)C#N
Rotational constants A, B, C (GHz): 3.25523, 0.87463, 0.7809
Dipole moment mu (Debye): 5.8104
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1484.2649
Zero-point vibrational energy (Hartree): 0.157931
Internal energy at 0 K (Hartree): -419.182899
Internal energy at 298.15 K (Hartree): -419.173118
Enthalpy at 298.15 K (Hartree): -419.172174
Free energy at 298.15 K (Hartree): -419.21819
Heat capacity at 298.15 K (cal/mol K): 35.764
Atomization energy at 0 K (kcal/mol): -1799.2163951241
Atomization energy at 298.15 K (kcal/mol): -1809.964996785
Atomization enthalpy at 298.15 K (kcal/mol): -1820.633904803
Atomization free energy at 298.15 K (kcal/mol): -1671.490703228