Molecule SMILES: CC1NC(=O)C(C)C1C
Rotational constants A, B, C (GHz): 2.32811, 1.4805, 1.04381
Dipole moment mu (Debye): 3.7792
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1233.112
Zero-point vibrational energy (Hartree): 0.194719
Internal energy at 0 K (Hartree): -404.412438
Internal energy at 298.15 K (Hartree): -404.402946
Enthalpy at 298.15 K (Hartree): -404.402002
Free energy at 298.15 K (Hartree): -404.446176
Heat capacity at 298.15 K (cal/mol K): 36.528
Atomization energy at 0 K (kcal/mol): -2091.515734905
Atomization energy at 298.15 K (kcal/mol): -2105.111972408
Atomization enthalpy at 298.15 K (kcal/mol): -2117.559868441
Atomization free energy at 298.15 K (kcal/mol): -1943.067185793