Molecule SMILES: NC(=O)C1NC2COC12
Rotational constants A, B, C (GHz): 3.39539, 1.34316, 1.12032
Dipole moment mu (Debye): 3.8447
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1083.2375
Zero-point vibrational energy (Hartree): 0.137597
Internal energy at 0 K (Hartree): -455.120833
Internal energy at 298.15 K (Hartree): -455.112989
Enthalpy at 298.15 K (Hartree): -455.112045
Free energy at 298.15 K (Hartree): -455.153812
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1623.936188681
Atomization energy at 298.15 K (kcal/mol): -1634.122542278
Atomization enthalpy at 298.15 K (kcal/mol): -1643.605458286
Atomization free energy at 298.15 K (kcal/mol): -1507.874634077