Molecule SMILES: CC1OC(=O)C11CCN1
Rotational constants A, B, C (GHz): 2.18585, 1.68701, 1.16191
Dipole moment mu (Debye): 5.0536
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1101.7079
Zero-point vibrational energy (Hartree): 0.147863
Internal energy at 0 K (Hartree): -439.089363
Internal energy at 298.15 K (Hartree): -439.081002
Enthalpy at 298.15 K (Hartree): -439.080058
Free energy at 298.15 K (Hartree): -439.122478
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1752.7926517951
Atomization energy at 298.15 K (kcal/mol): -1763.543763492
Atomization enthalpy at 298.15 K (kcal/mol): -1773.619675505
Atomization free energy at 298.15 K (kcal/mol): -1630.439064448