Molecule SMILES: OC12C3NC1C3C2C#N
Rotational constants A, B, C (GHz): 3.31517, 1.44242, 1.22408
Dipole moment mu (Debye): 4.5049
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1002.0868
Zero-point vibrational energy (Hartree): 0.11322
Internal energy at 0 K (Hartree): -416.720733
Internal energy at 298.15 K (Hartree): -416.713552
Enthalpy at 298.15 K (Hartree): -416.712608
Free energy at 298.15 K (Hartree): -416.752325
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1509.888310458
Atomization energy at 298.15 K (kcal/mol): -1518.7142245431
Atomization enthalpy at 298.15 K (kcal/mol): -1527.011148541
Atomization free energy at 298.15 K (kcal/mol): -1406.583386315