Molecule SMILES: CN1CC(=NO)C1C#N
Rotational constants A, B, C (GHz): 2.12912, 1.34908, 0.87215
Dipole moment mu (Debye): 4.5062
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1286.7372
Zero-point vibrational energy (Hartree): 0.122576
Internal energy at 0 K (Hartree): -433.998886
Internal energy at 298.15 K (Hartree): -433.989864
Enthalpy at 298.15 K (Hartree): -433.98892
Free energy at 298.15 K (Hartree): -434.032973
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1535.485030077
Atomization energy at 298.15 K (kcal/mol): -1544.043625328
Atomization enthalpy at 298.15 K (kcal/mol): -1552.933545331
Atomization free energy at 298.15 K (kcal/mol): -1426.752153084