Molecule SMILES: CC1C2OCC12NC=O
Rotational constants A, B, C (GHz): 2.81119, 1.33667, 1.08083
Dipole moment mu (Debye): 2.962
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1145.8476
Zero-point vibrational energy (Hartree): 0.146877
Internal energy at 0 K (Hartree): -439.062112
Internal energy at 298.15 K (Hartree): -439.053389
Enthalpy at 298.15 K (Hartree): -439.052444
Free energy at 298.15 K (Hartree): -439.095946
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1735.6924040361
Atomization energy at 298.15 K (kcal/mol): -1746.216357475
Atomization enthalpy at 298.15 K (kcal/mol): -1756.291641979
Atomization free energy at 298.15 K (kcal/mol): -1613.7899956601