Molecule SMILES: CC12CNC1COC=N2
Rotational constants A, B, C (GHz): 2.5483, 1.78269, 1.32315
Dipole moment mu (Debye): 1.6656
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1012.9695
Zero-point vibrational energy (Hartree): 0.161711
Internal energy at 0 K (Hartree): -419.193979
Internal energy at 298.15 K (Hartree): -419.186195
Enthalpy at 298.15 K (Hartree): -419.18525
Free energy at 298.15 K (Hartree): -419.226095
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1806.1691948441
Atomization energy at 298.15 K (kcal/mol): -1818.1709319781
Atomization enthalpy at 298.15 K (kcal/mol): -1828.839212487
Atomization free energy at 298.15 K (kcal/mol): -1676.451161873