Molecule SMILES: C1CN(C1)C(=O)N2CC2
Rotational constants A, B, C (GHz): 3.60585, 1.15546, 0.93338
Dipole moment mu (Debye): 3.2393
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1276.5756
Zero-point vibrational energy (Hartree): 0.160175
Internal energy at 0 K (Hartree): -419.196752
Internal energy at 298.15 K (Hartree): -419.187976
Enthalpy at 298.15 K (Hartree): -419.187032
Free energy at 298.15 K (Hartree): -419.231286
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1807.909277301
Atomization energy at 298.15 K (kcal/mol): -1819.288525507
Atomization enthalpy at 298.15 K (kcal/mol): -1829.957433525
Atomization free energy at 298.15 K (kcal/mol): -1679.708561092