Molecule SMILES: CC12NC1C1(OC21)C#N
Rotational constants A, B, C (GHz): 3.79194, 1.18486, 1.15493
Dipole moment mu (Debye): 5.3121
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1096.9903
Zero-point vibrational energy (Hartree): 0.111129
Internal energy at 0 K (Hartree): -416.716389
Internal energy at 298.15 K (Hartree): -416.708655
Enthalpy at 298.15 K (Hartree): -416.707711
Free energy at 298.15 K (Hartree): -416.748501
Heat capacity at 298.15 K (cal/mol K): 29.545
Atomization energy at 0 K (kcal/mol): -1507.162411362
Atomization energy at 298.15 K (kcal/mol): -1515.6413129701
Atomization enthalpy at 298.15 K (kcal/mol): -1523.938236968
Atomization free energy at 298.15 K (kcal/mol): -1404.183791899