Molecule SMILES: OC1(C#N)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.44676, 1.54084, 1.34408
Dipole moment mu (Debye): 3.7749
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 947.1878
Zero-point vibrational energy (Hartree): 0.113295
Internal energy at 0 K (Hartree): -416.750895
Internal energy at 298.15 K (Hartree): -416.743667
Enthalpy at 298.15 K (Hartree): -416.742723
Free energy at 298.15 K (Hartree): -416.782369
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1528.8152369161
Atomization energy at 298.15 K (kcal/mol): -1537.6116580781
Atomization enthalpy at 298.15 K (kcal/mol): -1545.908582076
Atomization free energy at 298.15 K (kcal/mol): -1425.4362667111