Molecule SMILES: N=C1OCC2=C1NC=C2
Rotational constants A, B, C (GHz): 3.33912, 1.66595, 1.11926
Dipole moment mu (Debye): 2.7852
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1012.8821
Zero-point vibrational energy (Hartree): 0.116766
Internal energy at 0 K (Hartree): -416.858519
Internal energy at 298.15 K (Hartree): -416.851853
Enthalpy at 298.15 K (Hartree): -416.850908
Free energy at 298.15 K (Hartree): -416.889527
Heat capacity at 298.15 K (cal/mol K): 26.366
Atomization energy at 0 K (kcal/mol): -1596.350265532
Atomization energy at 298.15 K (kcal/mol): -1605.499346752
Atomization enthalpy at 298.15 K (kcal/mol): -1613.795643241
Atomization free energy at 298.15 K (kcal/mol): -1492.678876133