Molecule SMILES: C1N=COC2C3NC3C12
Rotational constants A, B, C (GHz): 3.08462, 1.78189, 1.44735
Dipole moment mu (Debye): 3.77
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 922.1971
Zero-point vibrational energy (Hartree): 0.139479
Internal energy at 0 K (Hartree): -417.963805
Internal energy at 298.15 K (Hartree): -417.957068
Enthalpy at 298.15 K (Hartree): -417.956124
Free energy at 298.15 K (Hartree): -417.995241
Heat capacity at 298.15 K (cal/mol K): 26.656
Atomization energy at 0 K (kcal/mol): -1662.075558192
Atomization energy at 298.15 K (kcal/mol): -1672.957191761
Atomization enthalpy at 298.15 K (kcal/mol): -1682.440107769
Atomization free energy at 298.15 K (kcal/mol): -1545.301780873