Molecule SMILES: C1C(N1)(CC=O)CC=O
Rotational constants A, B, C (GHz): 2.63037, 1.14928, 0.92434
Dipole moment mu (Debye): 2.3005
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1274.8777
Zero-point vibrational energy (Hartree): 0.144989
Internal energy at 0 K (Hartree): -439.073367
Internal energy at 298.15 K (Hartree): -439.063878
Enthalpy at 298.15 K (Hartree): -439.062934
Free energy at 298.15 K (Hartree): -439.109273
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1742.7550178311
Atomization energy at 298.15 K (kcal/mol): -1752.7982993761
Atomization enthalpy at 298.15 K (kcal/mol): -1762.874211389
Atomization free energy at 298.15 K (kcal/mol): -1622.152808103