Molecule SMILES: CN1C2C=CC(C=O)C12
Rotational constants A, B, C (GHz): 2.6727, 1.54746, 1.32219
Dipole moment mu (Debye): 1.9265
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1025.1411
Zero-point vibrational energy (Hartree): 0.147196
Internal energy at 0 K (Hartree): -401.926104
Internal energy at 298.15 K (Hartree): -401.91797
Enthalpy at 298.15 K (Hartree): -401.917026
Free energy at 298.15 K (Hartree): -401.958918
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1787.022012727
Atomization energy at 298.15 K (kcal/mol): -1797.9161964761
Atomization enthalpy at 298.15 K (kcal/mol): -1807.992108489
Atomization free energy at 298.15 K (kcal/mol): -1664.735568843