Molecule SMILES: NC(=O)C12COCC1N2
Rotational constants A, B, C (GHz): 3.3637, 1.33917, 1.11174
Dipole moment mu (Debye): 2.767
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1089.8495
Zero-point vibrational energy (Hartree): 0.138134
Internal energy at 0 K (Hartree): -455.160379
Internal energy at 298.15 K (Hartree): -455.152494
Enthalpy at 298.15 K (Hartree): -455.151549
Free energy at 298.15 K (Hartree): -455.192914
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1648.751659595
Atomization energy at 298.15 K (kcal/mol): -1658.912285323
Atomization enthalpy at 298.15 K (kcal/mol): -1668.394573822
Atomization free energy at 298.15 K (kcal/mol): -1532.411490995