Molecule SMILES: CNC1=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.00011, 1.27721, 0.96061
Dipole moment mu (Debye): 6.2322
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1229.653
Zero-point vibrational energy (Hartree): 0.148733
Internal energy at 0 K (Hartree): -401.976226
Internal energy at 298.15 K (Hartree): -401.967832
Enthalpy at 298.15 K (Hartree): -401.966888
Free energy at 298.15 K (Hartree): -402.009268
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1818.474018825
Atomization energy at 298.15 K (kcal/mol): -1829.205050234
Atomization enthalpy at 298.15 K (kcal/mol): -1839.280962247
Atomization free energy at 298.15 K (kcal/mol): -1696.330646993