Molecule SMILES: CC1C(CC#N)NC1=O
Rotational constants A, B, C (GHz): 3.20802, 1.01431, 0.82756
Dipole moment mu (Debye): 3.356
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1347.6911
Zero-point vibrational energy (Hartree): 0.135612
Internal energy at 0 K (Hartree): -418.049659
Internal energy at 298.15 K (Hartree): -418.040578
Enthalpy at 298.15 K (Hartree): -418.039634
Free energy at 298.15 K (Hartree): -418.084257
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1715.9497158781
Atomization energy at 298.15 K (kcal/mol): -1725.360468351
Atomization enthalpy at 298.15 K (kcal/mol): -1734.843384359
Atomization free energy at 298.15 K (kcal/mol): -1601.1601220171