Molecule SMILES: NC1=CC(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.90608, 1.42464, 1.03406
Dipole moment mu (Debye): 6.1805
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1128.4178
Zero-point vibrational energy (Hartree): 0.137423
Internal energy at 0 K (Hartree): -418.024844
Internal energy at 298.15 K (Hartree): -418.016864
Enthalpy at 298.15 K (Hartree): -418.01592
Free energy at 298.15 K (Hartree): -418.057318
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1700.378080043
Atomization energy at 298.15 K (kcal/mol): -1710.479719925
Atomization enthalpy at 298.15 K (kcal/mol): -1719.962635933
Atomization free energy at 298.15 K (kcal/mol): -1584.255657066