Molecule SMILES: O=CN1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.09151, 1.72025, 1.05403
Dipole moment mu (Debye): 4.2277
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1104.2609
Zero-point vibrational energy (Hartree): 0.112342
Internal energy at 0 K (Hartree): -416.790977
Internal energy at 298.15 K (Hartree): -416.783031
Enthalpy at 298.15 K (Hartree): -416.782087
Free energy at 298.15 K (Hartree): -416.823846
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1553.967052654
Atomization energy at 298.15 K (kcal/mol): -1562.3129223541
Atomization enthalpy at 298.15 K (kcal/mol): -1570.609846352
Atomization free energy at 298.15 K (kcal/mol): -1451.4634575041