Molecule SMILES: CC1=CC2(CO)NC2C1
Rotational constants A, B, C (GHz): 3.99521, 1.0523, 0.93374
Dipole moment mu (Debye): 0.9848
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1315.0685
Zero-point vibrational energy (Hartree): 0.170927
Internal energy at 0 K (Hartree): -403.133326
Internal energy at 298.15 K (Hartree): -403.124283
Enthalpy at 298.15 K (Hartree): -403.123339
Free energy at 298.15 K (Hartree): -403.166959
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1916.7130628111
Atomization energy at 298.15 K (kcal/mol): -1928.8139463671
Atomization enthalpy at 298.15 K (kcal/mol): -1940.07585039
Atomization free energy at 298.15 K (kcal/mol): -1781.5695870261