Molecule SMILES: CC12OC1C1(NC21)C#N
Rotational constants A, B, C (GHz): 3.80151, 1.18783, 1.15097
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1094.9662
Zero-point vibrational energy (Hartree): 0.11128
Internal energy at 0 K (Hartree): -416.722383
Internal energy at 298.15 K (Hartree): -416.714649
Enthalpy at 298.15 K (Hartree): -416.713705
Free energy at 298.15 K (Hartree): -416.754504
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1510.923700308
Atomization energy at 298.15 K (kcal/mol): -1519.402601916
Atomization enthalpy at 298.15 K (kcal/mol): -1527.699525914
Atomization free energy at 298.15 K (kcal/mol): -1407.9507284261