Molecule SMILES: OC12CNC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.73135, 1.56465, 1.3027
Dipole moment mu (Debye): 2.3104
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1012.3123
Zero-point vibrational energy (Hartree): 0.137644
Internal energy at 0 K (Hartree): -455.127664
Internal energy at 298.15 K (Hartree): -455.119932
Enthalpy at 298.15 K (Hartree): -455.118987
Free energy at 298.15 K (Hartree): -455.159877
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1628.22270266
Atomization energy at 298.15 K (kcal/mol): -1638.4793372651
Atomization enthalpy at 298.15 K (kcal/mol): -1647.961625764
Atomization free energy at 298.15 K (kcal/mol): -1511.680476162