Molecule SMILES: CN(C=O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.17651, 1.23393, 0.9916
Dipole moment mu (Debye): 5.0605
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1197.207
Zero-point vibrational energy (Hartree): 0.146874
Internal energy at 0 K (Hartree): -439.06005
Internal energy at 298.15 K (Hartree): -439.051428
Enthalpy at 298.15 K (Hartree): -439.050484
Free energy at 298.15 K (Hartree): -439.094085
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1734.398480478
Atomization energy at 298.15 K (kcal/mol): -1744.985812326
Atomization enthalpy at 298.15 K (kcal/mol): -1755.061724339
Atomization free energy at 298.15 K (kcal/mol): -1612.622201411