Molecule SMILES: NC12C3OC3C1NC2=O
Rotational constants A, B, C (GHz): 2.49965, 1.87148, 1.54573
Dipole moment mu (Debye): 5.1875
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 897.8899
Zero-point vibrational energy (Hartree): 0.112941
Internal energy at 0 K (Hartree): -453.894732
Internal energy at 298.15 K (Hartree): -453.887409
Enthalpy at 298.15 K (Hartree): -453.886465
Free energy at 298.15 K (Hartree): -453.926193
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1482.398396186
Atomization energy at 298.15 K (kcal/mol): -1491.134576484
Atomization enthalpy at 298.15 K (kcal/mol): -1499.431500482
Atomization free energy at 298.15 K (kcal/mol): -1378.755244692