Molecule SMILES: C1CNC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.50052, 1.5372, 1.08987
Dipole moment mu (Debye): 4.1232
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1126.8661
Zero-point vibrational energy (Hartree): 0.150336
Internal energy at 0 K (Hartree): -401.985698
Internal energy at 298.15 K (Hartree): -401.977795
Enthalpy at 298.15 K (Hartree): -401.976851
Free energy at 298.15 K (Hartree): -402.018257
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1824.417784073
Atomization energy at 298.15 K (kcal/mol): -1835.456922401
Atomization enthalpy at 298.15 K (kcal/mol): -1845.532834414
Atomization free energy at 298.15 K (kcal/mol): -1701.971325394