Molecule SMILES: O=C1NC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.38419, 1.94803, 1.18649
Dipole moment mu (Debye): 1.9995
Isotropic polarizability alpha (Bohr^3): 62.37
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 972.4318
Zero-point vibrational energy (Hartree): 0.10295
Internal energy at 0 K (Hartree): -473.872931
Internal energy at 298.15 K (Hartree): -473.866001
Enthalpy at 298.15 K (Hartree): -473.865057
Free energy at 298.15 K (Hartree): -473.904797
Heat capacity at 298.15 K (cal/mol K): 25.775
Atomization energy at 0 K (kcal/mol): -1480.989010972
Atomization energy at 298.15 K (kcal/mol): -1489.083249563
Atomization enthalpy at 298.15 K (kcal/mol): -1496.787177556
Atomization free energy at 298.15 K (kcal/mol): -1384.337564756