Molecule SMILES: OC1C2C3CN3C(=O)C12
Rotational constants A, B, C (GHz): 2.27904, 2.00379, 1.58913
Dipole moment mu (Debye): 3.4196
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 901.6853
Zero-point vibrational energy (Hartree): 0.125569
Internal energy at 0 K (Hartree): -437.859822
Internal energy at 298.15 K (Hartree): -437.852671
Enthalpy at 298.15 K (Hartree): -437.851727
Free energy at 298.15 K (Hartree): -437.89133
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1609.0962283401
Atomization energy at 298.15 K (kcal/mol): -1618.829520439
Atomization enthalpy at 298.15 K (kcal/mol): -1627.719440442
Atomization free energy at 298.15 K (kcal/mol): -1499.105195802