Molecule SMILES: OC12C3NC3C1NC2=O
Rotational constants A, B, C (GHz): 2.50714, 1.84851, 1.53745
Dipole moment mu (Debye): 5.9944
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 900.519
Zero-point vibrational energy (Hartree): 0.11291
Internal energy at 0 K (Hartree): -453.887705
Internal energy at 298.15 K (Hartree): -453.880426
Enthalpy at 298.15 K (Hartree): -453.879482
Free energy at 298.15 K (Hartree): -453.919095
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1477.988890443
Atomization energy at 298.15 K (kcal/mol): -1486.7526811371
Atomization enthalpy at 298.15 K (kcal/mol): -1495.049605135
Atomization free energy at 298.15 K (kcal/mol): -1374.30118581