Molecule SMILES: COC1C2C(N2C)C1=O
Rotational constants A, B, C (GHz): 2.93521, 1.27574, 1.10326
Dipole moment mu (Debye): 1.9854
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1169.9473
Zero-point vibrational energy (Hartree): 0.145548
Internal energy at 0 K (Hartree): -439.029541
Internal energy at 298.15 K (Hartree): -439.020523
Enthalpy at 298.15 K (Hartree): -439.019579
Free energy at 298.15 K (Hartree): -439.063464
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1715.253808397
Atomization energy at 298.15 K (kcal/mol): -1725.5926466811
Atomization enthalpy at 298.15 K (kcal/mol): -1735.668558694
Atomization free energy at 298.15 K (kcal/mol): -1593.407248322