Molecule SMILES: CC1NC2=NCC(O)C12
Rotational constants A, B, C (GHz): 2.5582, 1.72409, 1.25388
Dipole moment mu (Debye): 1.9883
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1042.054
Zero-point vibrational energy (Hartree): 0.160806
Internal energy at 0 K (Hartree): -419.18247
Internal energy at 298.15 K (Hartree): -419.174301
Enthalpy at 298.15 K (Hartree): -419.173357
Free energy at 298.15 K (Hartree): -419.215033
Heat capacity at 298.15 K (cal/mol K): 31.958
Atomization energy at 0 K (kcal/mol): -1798.947193763
Atomization energy at 298.15 K (kcal/mol): -1810.7073399321
Atomization enthalpy at 298.15 K (kcal/mol): -1821.37624795
Atomization free energy at 298.15 K (kcal/mol): -1669.509657315