Molecule SMILES: CN1C2CC1C2C(N)=O
Rotational constants A, B, C (GHz): 2.70964, 1.38076, 1.24469
Dipole moment mu (Debye): 3.3383
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1099.555
Zero-point vibrational energy (Hartree): 0.158734
Internal energy at 0 K (Hartree): -419.151622
Internal energy at 298.15 K (Hartree): -419.142685
Enthalpy at 298.15 K (Hartree): -419.141741
Free energy at 298.15 K (Hartree): -419.185431
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -1779.589796131
Atomization energy at 298.15 K (kcal/mol): -1790.868015388
Atomization enthalpy at 298.15 K (kcal/mol): -1801.536923406
Atomization free energy at 298.15 K (kcal/mol): -1650.9341358971