Molecule SMILES: CC1C2CC2NC1=O
Rotational constants A, B, C (GHz): 3.09112, 2.29138, 1.5322
Dipole moment mu (Debye): 3.5171
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 848.0754
Zero-point vibrational energy (Hartree): 0.144016
Internal energy at 0 K (Hartree): -363.899386
Internal energy at 298.15 K (Hartree): -363.892276
Enthalpy at 298.15 K (Hartree): -363.891331
Free energy at 298.15 K (Hartree): -363.930512
Heat capacity at 298.15 K (cal/mol K): 27.751
Atomization energy at 0 K (kcal/mol): -1674.104278213
Atomization energy at 298.15 K (kcal/mol): -1684.751850925
Atomization enthalpy at 298.15 K (kcal/mol): -1694.234766933
Atomization free energy at 298.15 K (kcal/mol): -1559.8857175421