Molecule SMILES: CN1C2C1C1NC2C1O
Rotational constants A, B, C (GHz): 3.87043, 1.2661, 1.18187
Dipole moment mu (Debye): 3.4235
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1108.7307
Zero-point vibrational energy (Hartree): 0.161296
Internal energy at 0 K (Hartree): -419.123922
Internal energy at 298.15 K (Hartree): -419.116603
Enthalpy at 298.15 K (Hartree): -419.115659
Free energy at 298.15 K (Hartree): -419.155205
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1762.207796831
Atomization energy at 298.15 K (kcal/mol): -1774.50132565
Atomization enthalpy at 298.15 K (kcal/mol): -1785.170233668
Atomization free energy at 298.15 K (kcal/mol): -1631.9670488631