Molecule SMILES: CCOC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.15782, 1.10461, 0.92695
Dipole moment mu (Debye): 3.036
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1306.1143
Zero-point vibrational energy (Hartree): 0.146283
Internal energy at 0 K (Hartree): -439.052503
Internal energy at 298.15 K (Hartree): -439.043658
Enthalpy at 298.15 K (Hartree): -439.042713
Free energy at 298.15 K (Hartree): -439.086962
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1729.6626700551
Atomization energy at 298.15 K (kcal/mol): -1740.1100673961
Atomization enthalpy at 298.15 K (kcal/mol): -1750.1853519
Atomization free energy at 298.15 K (kcal/mol): -1608.1524548041