Molecule SMILES: COCC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.14426, 1.02918, 0.85491
Dipole moment mu (Debye): 2.9412
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1369.1379
Zero-point vibrational energy (Hartree): 0.146425
Internal energy at 0 K (Hartree): -439.035186
Internal energy at 298.15 K (Hartree): -439.026331
Enthalpy at 298.15 K (Hartree): -439.025387
Free energy at 298.15 K (Hartree): -439.069664
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1718.7960967021
Atomization energy at 298.15 K (kcal/mol): -1729.2372189531
Atomization enthalpy at 298.15 K (kcal/mol): -1739.313130966
Atomization free energy at 298.15 K (kcal/mol): -1597.2978041221