Molecule SMILES: OC1C(=O)NCC11CC1
Rotational constants A, B, C (GHz): 2.73872, 1.57023, 1.13266
Dipole moment mu (Debye): 3.6158
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1078.993
Zero-point vibrational energy (Hartree): 0.148866
Internal energy at 0 K (Hartree): -439.114582
Internal energy at 298.15 K (Hartree): -439.106434
Enthalpy at 298.15 K (Hartree): -439.10549
Free energy at 298.15 K (Hartree): -439.147175
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1768.617801266
Atomization energy at 298.15 K (kcal/mol): -1779.50257238
Atomization enthalpy at 298.15 K (kcal/mol): -1789.578484393
Atomization free energy at 298.15 K (kcal/mol): -1645.936654221