Molecule SMILES: O=C1CC2NC(=O)OC12
Rotational constants A, B, C (GHz): 3.35183, 1.41937, 1.18742
Dipole moment mu (Debye): 5.7134
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1004.9723
Zero-point vibrational energy (Hartree): 0.101603
Internal energy at 0 K (Hartree): -473.871531
Internal energy at 298.15 K (Hartree): -473.864365
Enthalpy at 298.15 K (Hartree): -473.86342
Free energy at 298.15 K (Hartree): -473.903804
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1480.1104983721
Atomization energy at 298.15 K (kcal/mol): -1488.056644839
Atomization enthalpy at 298.15 K (kcal/mol): -1495.759945323
Atomization free energy at 298.15 K (kcal/mol): -1383.714448319