Molecule SMILES: CN1CC2C1C2(O)C#N
Rotational constants A, B, C (GHz): 3.8577, 1.10367, 1.06941
Dipole moment mu (Debye): 5.7367
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1178.534
Zero-point vibrational energy (Hartree): 0.135329
Internal energy at 0 K (Hartree): -417.958321
Internal energy at 298.15 K (Hartree): -417.949997
Enthalpy at 298.15 K (Hartree): -417.949053
Free energy at 298.15 K (Hartree): -417.991016
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1658.6342988361
Atomization energy at 298.15 K (kcal/mol): -1668.5200756221
Atomization enthalpy at 298.15 K (kcal/mol): -1678.00299163
Atomization free energy at 298.15 K (kcal/mol): -1542.650555348