Molecule SMILES: CC12NC1C1N=COC21
Rotational constants A, B, C (GHz): 3.51854, 1.61919, 1.40859
Dipole moment mu (Debye): 3.2471
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 951.524
Zero-point vibrational energy (Hartree): 0.137864
Internal energy at 0 K (Hartree): -417.972695
Internal energy at 298.15 K (Hartree): -417.965657
Enthalpy at 298.15 K (Hartree): -417.964713
Free energy at 298.15 K (Hartree): -418.003879
Heat capacity at 298.15 K (cal/mol K): 27.99
Atomization energy at 0 K (kcal/mol): -1667.654113202
Atomization energy at 298.15 K (kcal/mol): -1678.3468665621
Atomization enthalpy at 298.15 K (kcal/mol): -1687.82978257
Atomization free energy at 298.15 K (kcal/mol): -1550.722203615