Molecule SMILES: COC1OC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.98141, 1.41785, 1.06576
Dipole moment mu (Debye): 4.4333
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1111.9027
Zero-point vibrational energy (Hartree): 0.124637
Internal energy at 0 K (Hartree): -475.022085
Internal energy at 298.15 K (Hartree): -475.014189
Enthalpy at 298.15 K (Hartree): -475.013244
Free energy at 298.15 K (Hartree): -475.054955
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1574.2418684441
Atomization energy at 298.15 K (kcal/mol): -1583.507038829
Atomization enthalpy at 298.15 K (kcal/mol): -1592.396331323
Atomization free energy at 298.15 K (kcal/mol): -1464.849479492