Molecule SMILES: O=CC1=CC(NC1)C#N
Rotational constants A, B, C (GHz): 3.95149, 0.96365, 0.88433
Dipole moment mu (Debye): 2.3238
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1280.7431
Zero-point vibrational energy (Hartree): 0.113241
Internal energy at 0 K (Hartree): -416.825659
Internal energy at 298.15 K (Hartree): -416.81749
Enthalpy at 298.15 K (Hartree): -416.816546
Free energy at 298.15 K (Hartree): -416.85913
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1575.730319792
Atomization energy at 298.15 K (kcal/mol): -1583.936254985
Atomization enthalpy at 298.15 K (kcal/mol): -1592.233178983
Atomization free energy at 298.15 K (kcal/mol): -1473.60448506