Molecule SMILES: O=C1NC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 4.08536, 1.12993, 0.94538
Dipole moment mu (Debye): 3.9567
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1191.4625
Zero-point vibrational energy (Hartree): 0.114403
Internal energy at 0 K (Hartree): -453.970415
Internal energy at 298.15 K (Hartree): -453.962856
Enthalpy at 298.15 K (Hartree): -453.961912
Free energy at 298.15 K (Hartree): -454.002976
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1529.890159833
Atomization energy at 298.15 K (kcal/mol): -1538.478248007
Atomization enthalpy at 298.15 K (kcal/mol): -1546.775172005
Atomization free energy at 298.15 K (kcal/mol): -1426.937268239