Molecule SMILES: CN1C2CC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.20104, 1.48721, 1.44252
Dipole moment mu (Debye): 3.6627
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1037.2033
Zero-point vibrational energy (Hartree): 0.135177
Internal energy at 0 K (Hartree): -417.931898
Internal energy at 298.15 K (Hartree): -417.923404
Enthalpy at 298.15 K (Hartree): -417.92246
Free energy at 298.15 K (Hartree): -417.964819
Heat capacity at 298.15 K (cal/mol K): 32.003
Atomization energy at 0 K (kcal/mol): -1642.053628529
Atomization energy at 298.15 K (kcal/mol): -1651.8327287851
Atomization enthalpy at 298.15 K (kcal/mol): -1661.315644793
Atomization free energy at 298.15 K (kcal/mol): -1526.211702075