Molecule SMILES: N=C1NC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.38661, 1.93778, 1.18446
Dipole moment mu (Debye): 0.9905
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 992.2087
Zero-point vibrational energy (Hartree): 0.115134
Internal energy at 0 K (Hartree): -453.972578
Internal energy at 298.15 K (Hartree): -453.965512
Enthalpy at 298.15 K (Hartree): -453.964568
Free energy at 298.15 K (Hartree): -454.004488
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1531.2474618
Atomization energy at 298.15 K (kcal/mol): -1540.144911911
Atomization enthalpy at 298.15 K (kcal/mol): -1548.441835909
Atomization free energy at 298.15 K (kcal/mol): -1427.886061847