Molecule SMILES: C1CN1CC(=O)N2CC2
Rotational constants A, B, C (GHz): 3.24705, 1.07407, 0.94596
Dipole moment mu (Debye): 2.4303
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1305.554
Zero-point vibrational energy (Hartree): 0.15899
Internal energy at 0 K (Hartree): -419.164979
Internal energy at 298.15 K (Hartree): -419.156043
Enthalpy at 298.15 K (Hartree): -419.155099
Free energy at 298.15 K (Hartree): -419.19973
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1787.9714338441
Atomization energy at 298.15 K (kcal/mol): -1799.2502806101
Atomization enthalpy at 298.15 K (kcal/mol): -1809.919188628
Atomization free energy at 298.15 K (kcal/mol): -1659.906887088