Molecule SMILES: NC12C(O)CC1OC2=O
Rotational constants A, B, C (GHz): 2.10622, 1.66267, 1.56393
Dipole moment mu (Debye): 2.5286
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 969.5006
Zero-point vibrational energy (Hartree): 0.124076
Internal energy at 0 K (Hartree): -475.019666
Internal energy at 298.15 K (Hartree): -475.01132
Enthalpy at 298.15 K (Hartree): -475.010376
Free energy at 298.15 K (Hartree): -475.052694
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1572.723924173
Atomization energy at 298.15 K (kcal/mol): -1581.7067155081
Atomization enthalpy at 298.15 K (kcal/mol): -1590.596635511
Atomization free energy at 298.15 K (kcal/mol): -1463.430681643