Molecule SMILES: O=C(C1CO1)N1CCC1
Rotational constants A, B, C (GHz): 4.06882, 1.00169, 0.86283
Dipole moment mu (Debye): 4.3446
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1348.1471
Zero-point vibrational energy (Hartree): 0.147599
Internal energy at 0 K (Hartree): -439.06826
Internal energy at 298.15 K (Hartree): -439.059488
Enthalpy at 298.15 K (Hartree): -439.058544
Free energy at 298.15 K (Hartree): -439.103236
Heat capacity at 298.15 K (cal/mol K): 30.616
Atomization energy at 0 K (kcal/mol): -1739.5503293681
Atomization energy at 298.15 K (kcal/mol): -1750.043534866
Atomization enthalpy at 298.15 K (kcal/mol): -1760.119446879
Atomization free energy at 298.15 K (kcal/mol): -1618.36453627