Molecule SMILES: CNC(=O)C1(COC1)N
Rotational constants A, B, C (GHz): 3.23935, 1.11317, 0.96734
Dipole moment mu (Debye): 4.1228
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1276.2602
Zero-point vibrational energy (Hartree): 0.159348
Internal energy at 0 K (Hartree): -456.345294
Internal energy at 298.15 K (Hartree): -456.335618
Enthalpy at 298.15 K (Hartree): -456.334674
Free energy at 298.15 K (Hartree): -456.380755
Heat capacity at 298.15 K (cal/mol K): 34.352
Atomization energy at 0 K (kcal/mol): -1764.444866416
Atomization energy at 298.15 K (kcal/mol): -1775.258729013
Atomization enthalpy at 298.15 K (kcal/mol): -1785.927637031
Atomization free energy at 298.15 K (kcal/mol): -1636.569827378