Molecule SMILES: CN1CC(C1)OC(=O)N
Rotational constants A, B, C (GHz): 4.66931, 0.81957, 0.77322
Dipole moment mu (Debye): 2.8092
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1515.188
Zero-point vibrational energy (Hartree): 0.158735
Internal energy at 0 K (Hartree): -456.361351
Internal energy at 298.15 K (Hartree): -456.351921
Enthalpy at 298.15 K (Hartree): -456.350977
Free energy at 298.15 K (Hartree): -456.396477
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -1774.5207784291
Atomization energy at 298.15 K (kcal/mol): -1785.48900824
Atomization enthalpy at 298.15 K (kcal/mol): -1796.157916258
Atomization free energy at 298.15 K (kcal/mol): -1646.435523876