Molecule SMILES: C1COC=NCC(=O)N1
Rotational constants A, B, C (GHz): 2.32405, 1.76259, 1.27013
Dipole moment mu (Debye): 4.5534
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1016.5093
Zero-point vibrational energy (Hartree): 0.137929
Internal energy at 0 K (Hartree): -455.163555
Internal energy at 298.15 K (Hartree): -455.155695
Enthalpy at 298.15 K (Hartree): -455.154751
Free energy at 298.15 K (Hartree): -455.196117
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1650.744628179
Atomization energy at 298.15 K (kcal/mol): -1660.920941632
Atomization enthalpy at 298.15 K (kcal/mol): -1670.40385764
Atomization free energy at 298.15 K (kcal/mol): -1534.421402322