Molecule SMILES: O=C1OC2=NCC3C1C23
Rotational constants A, B, C (GHz): 3.62244, 1.72302, 1.46599
Dipole moment mu (Debye): 5.0505
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 871.0959
Zero-point vibrational energy (Hartree): 0.102609
Internal energy at 0 K (Hartree): -436.654546
Internal energy at 298.15 K (Hartree): -436.648497
Enthalpy at 298.15 K (Hartree): -436.647552
Free energy at 298.15 K (Hartree): -436.684914
Heat capacity at 298.15 K (cal/mol K): 24.474
Atomization energy at 0 K (kcal/mol): -1480.62631077
Atomization energy at 298.15 K (kcal/mol): -1489.274012299
Atomization enthalpy at 298.15 K (kcal/mol): -1496.977312783
Atomization free energy at 298.15 K (kcal/mol): -1383.290879744