Molecule SMILES: OC12CCN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.07366, 1.68052, 1.40334
Dipole moment mu (Debye): 3.6732
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 930.6574
Zero-point vibrational energy (Hartree): 0.125577
Internal energy at 0 K (Hartree): -437.870675
Internal energy at 298.15 K (Hartree): -437.863657
Enthalpy at 298.15 K (Hartree): -437.862713
Free energy at 298.15 K (Hartree): -437.901841
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1615.9065835171
Atomization energy at 298.15 K (kcal/mol): -1625.723334313
Atomization enthalpy at 298.15 K (kcal/mol): -1634.613254316
Atomization free energy at 298.15 K (kcal/mol): -1505.700942901