Molecule SMILES: C1C(CO1)(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.17453, 1.68653, 1.09897
Dipole moment mu (Debye): 1.9912
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1080.5735
Zero-point vibrational energy (Hartree): 0.123454
Internal energy at 0 K (Hartree): -475.037148
Internal energy at 298.15 K (Hartree): -475.028473
Enthalpy at 298.15 K (Hartree): -475.027529
Free energy at 298.15 K (Hartree): -475.071692
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1583.6940365111
Atomization energy at 298.15 K (kcal/mol): -1592.470377385
Atomization enthalpy at 298.15 K (kcal/mol): -1601.360297388
Atomization free energy at 298.15 K (kcal/mol): -1475.352097625