Molecule SMILES: CN=C1NC=C2COC12
Rotational constants A, B, C (GHz): 4.00037, 1.25187, 1.01183
Dipole moment mu (Debye): 3.7952
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1170.854
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -417.958511
Internal energy at 298.15 K (Hartree): -417.950359
Enthalpy at 298.15 K (Hartree): -417.949415
Free energy at 298.15 K (Hartree): -417.9914
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1658.753525546
Atomization energy at 298.15 K (kcal/mol): -1668.74723388
Atomization enthalpy at 298.15 K (kcal/mol): -1678.230149888
Atomization free energy at 298.15 K (kcal/mol): -1542.891518804