Molecule SMILES: OC1CC2(CC2)NC1=O
Rotational constants A, B, C (GHz): 3.2584, 1.25805, 1.00633
Dipole moment mu (Debye): 3.7886
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1183.3671
Zero-point vibrational energy (Hartree): 0.148345
Internal energy at 0 K (Hartree): -439.114668
Internal energy at 298.15 K (Hartree): -439.106482
Enthalpy at 298.15 K (Hartree): -439.105538
Free energy at 298.15 K (Hartree): -439.147395
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1768.6717670401
Atomization energy at 298.15 K (kcal/mol): -1779.5326928121
Atomization enthalpy at 298.15 K (kcal/mol): -1789.608604825
Atomization free energy at 298.15 K (kcal/mol): -1646.0747062011