Molecule SMILES: CN1CC(C1)(C#N)O
Rotational constants A, B, C (GHz): 3.90249, 1.43491, 1.25936
Dipole moment mu (Debye): 2.8292
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 995.516
Zero-point vibrational energy (Hartree): 0.129227
Internal energy at 0 K (Hartree): -379.898416
Internal energy at 298.15 K (Hartree): -379.890199
Enthalpy at 298.15 K (Hartree): -379.889255
Free energy at 298.15 K (Hartree): -379.930904
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1524.891423139
Atomization energy at 298.15 K (kcal/mol): -1533.955163135
Atomization enthalpy at 298.15 K (kcal/mol): -1542.845710647
Atomization free energy at 298.15 K (kcal/mol): -1417.904903693