Molecule SMILES: CC1N=COCC2NC12
Rotational constants A, B, C (GHz): 2.59615, 1.6896, 1.19499
Dipole moment mu (Debye): 3.2641
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1073.0849
Zero-point vibrational energy (Hartree): 0.161151
Internal energy at 0 K (Hartree): -419.181527
Internal energy at 298.15 K (Hartree): -419.173453
Enthalpy at 298.15 K (Hartree): -419.172509
Free energy at 298.15 K (Hartree): -419.214362
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1798.3554527761
Atomization energy at 298.15 K (kcal/mol): -1810.1752123
Atomization enthalpy at 298.15 K (kcal/mol): -1820.844120318
Atomization free energy at 298.15 K (kcal/mol): -1669.088598776