Molecule SMILES: OC1C2CCNC(=O)C12
Rotational constants A, B, C (GHz): 2.2043, 1.81466, 1.3493
Dipole moment mu (Debye): 3.757
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1007.651
Zero-point vibrational energy (Hartree): 0.150618
Internal energy at 0 K (Hartree): -439.109306
Internal energy at 298.15 K (Hartree): -439.101655
Enthalpy at 298.15 K (Hartree): -439.100711
Free energy at 298.15 K (Hartree): -439.141386
Heat capacity at 298.15 K (cal/mol K): 30.192
Atomization energy at 0 K (kcal/mol): -1765.307063782
Atomization energy at 298.15 K (kcal/mol): -1776.5037068691
Atomization enthalpy at 298.15 K (kcal/mol): -1786.579618882
Atomization free energy at 298.15 K (kcal/mol): -1642.3040046201