Molecule SMILES: O=C1NC2COCOC12
Rotational constants A, B, C (GHz): 2.97978, 1.56041, 1.22568
Dipole moment mu (Debye): 3.6101
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 999.6273
Zero-point vibrational energy (Hartree): 0.126624
Internal energy at 0 K (Hartree): -475.028645
Internal energy at 298.15 K (Hartree): -475.021413
Enthalpy at 298.15 K (Hartree): -475.020469
Free energy at 298.15 K (Hartree): -475.06078
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1578.358327484
Atomization energy at 298.15 K (kcal/mol): -1588.040163845
Atomization enthalpy at 298.15 K (kcal/mol): -1596.930083848
Atomization free energy at 298.15 K (kcal/mol): -1468.5047194171