Molecule SMILES: C1NC2C3CC12N=CO3
Rotational constants A, B, C (GHz): 3.1315, 1.82537, 1.67024
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 870.4876
Zero-point vibrational energy (Hartree): 0.139086
Internal energy at 0 K (Hartree): -417.892538
Internal energy at 298.15 K (Hartree): -417.886238
Enthalpy at 298.15 K (Hartree): -417.885293
Free energy at 298.15 K (Hartree): -417.922793
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1617.354874289
Atomization energy at 298.15 K (kcal/mol): -1628.510729291
Atomization enthalpy at 298.15 K (kcal/mol): -1637.99301779
Atomization free energy at 298.15 K (kcal/mol): -1499.8400088411