Molecule SMILES: COC1C2NC2C1C=O
Rotational constants A, B, C (GHz): 2.21771, 1.67162, 1.11857
Dipole moment mu (Debye): 3.9046
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1111.4556
Zero-point vibrational energy (Hartree): 0.14638
Internal energy at 0 K (Hartree): -439.026345
Internal energy at 298.15 K (Hartree): -439.017635
Enthalpy at 298.15 K (Hartree): -439.016691
Free energy at 298.15 K (Hartree): -439.060224
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1713.248289633
Atomization energy at 298.15 K (kcal/mol): -1723.780400689
Atomization enthalpy at 298.15 K (kcal/mol): -1733.856312702
Atomization free energy at 298.15 K (kcal/mol): -1591.374119162