Molecule SMILES: NC12C(CO)C1OC2=O
Rotational constants A, B, C (GHz): 2.56149, 1.29806, 1.091
Dipole moment mu (Debye): 4.3284
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1139.0663
Zero-point vibrational energy (Hartree): 0.123331
Internal energy at 0 K (Hartree): -474.996684
Internal energy at 298.15 K (Hartree): -474.98797
Enthalpy at 298.15 K (Hartree): -474.987026
Free energy at 298.15 K (Hartree): -475.030375
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1558.3025123351
Atomization energy at 298.15 K (kcal/mol): -1567.054380358
Atomization enthalpy at 298.15 K (kcal/mol): -1575.944300361
Atomization free energy at 298.15 K (kcal/mol): -1449.425308272