Molecule SMILES: CC12C3C(C#N)C1CN23
Rotational constants A, B, C (GHz): 2.97018, 1.48393, 1.21989
Dipole moment mu (Debye): 2.9636
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1047.8709
Zero-point vibrational energy (Hartree): 0.136897
Internal energy at 0 K (Hartree): -380.82296
Internal energy at 298.15 K (Hartree): -380.815343
Enthalpy at 298.15 K (Hartree): -380.814399
Free energy at 298.15 K (Hartree): -380.855031
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1710.3699058501
Atomization energy at 298.15 K (kcal/mol): -1720.699959008
Atomization enthalpy at 298.15 K (kcal/mol): -1730.182875016
Atomization free energy at 298.15 K (kcal/mol): -1594.2506204181