Molecule SMILES: CC1=CC2(CC2)NC1=O
Rotational constants A, B, C (GHz): 3.26506, 1.28075, 0.99874
Dipole moment mu (Debye): 4.0729
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1206.698
Zero-point vibrational energy (Hartree): 0.147378
Internal energy at 0 K (Hartree): -401.993848
Internal energy at 298.15 K (Hartree): -401.985124
Enthalpy at 298.15 K (Hartree): -401.98418
Free energy at 298.15 K (Hartree): -402.027734
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1829.5319824231
Atomization energy at 298.15 K (kcal/mol): -1840.0559358621
Atomization enthalpy at 298.15 K (kcal/mol): -1850.131847875
Atomization free energy at 298.15 K (kcal/mol): -1707.9182281871