Molecule SMILES: NC(=O)N1CC2OCC12
Rotational constants A, B, C (GHz): 3.33794, 1.35594, 1.1196
Dipole moment mu (Debye): 3.254
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1085.6693
Zero-point vibrational energy (Hartree): 0.137303
Internal energy at 0 K (Hartree): -455.137819
Internal energy at 298.15 K (Hartree): -455.129868
Enthalpy at 298.15 K (Hartree): -455.128924
Free energy at 298.15 K (Hartree): -455.170705
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1634.595056555
Atomization energy at 298.15 K (kcal/mol): -1644.714266689
Atomization enthalpy at 298.15 K (kcal/mol): -1654.197182697
Atomization free energy at 298.15 K (kcal/mol): -1518.475143614