Molecule SMILES: OC1CN2C(CC12)C#N
Rotational constants A, B, C (GHz): 4.21807, 1.07788, 0.99071
Dipole moment mu (Debye): 5.819
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1191.5611
Zero-point vibrational energy (Hartree): 0.136657
Internal energy at 0 K (Hartree): -417.964344
Internal energy at 298.15 K (Hartree): -417.956281
Enthalpy at 298.15 K (Hartree): -417.955337
Free energy at 298.15 K (Hartree): -417.997922
Heat capacity at 298.15 K (cal/mol K): 30.143
Atomization energy at 0 K (kcal/mol): -1662.413785543
Atomization energy at 298.15 K (kcal/mol): -1672.463342178
Atomization enthalpy at 298.15 K (kcal/mol): -1681.946258186
Atomization free energy at 298.15 K (kcal/mol): -1546.9841325021