Molecule SMILES: N=C1C2OC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.4431, 1.9832, 1.74691
Dipole moment mu (Debye): 3.012
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 803.7596
Zero-point vibrational energy (Hartree): 0.115408
Internal energy at 0 K (Hartree): -416.726471
Internal energy at 298.15 K (Hartree): -416.72072
Enthalpy at 298.15 K (Hartree): -416.719776
Free energy at 298.15 K (Hartree): -416.75645
Heat capacity at 298.15 K (cal/mol K): 24.093
Atomization energy at 0 K (kcal/mol): -1513.4889571
Atomization energy at 298.15 K (kcal/mol): -1523.212209055
Atomization enthalpy at 298.15 K (kcal/mol): -1531.509133053
Atomization free energy at 298.15 K (kcal/mol): -1409.17186094