Molecule SMILES: O=C1CC2CN3C2CC13
Rotational constants A, B, C (GHz): 2.82061, 1.87482, 1.61344
Dipole moment mu (Debye): 3.0208
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 899.1455
Zero-point vibrational energy (Hartree): 0.15074
Internal energy at 0 K (Hartree): -401.924429
Internal energy at 298.15 K (Hartree): -401.91795
Enthalpy at 298.15 K (Hartree): -401.917006
Free energy at 298.15 K (Hartree): -401.955099
Heat capacity at 298.15 K (cal/mol K): 27.111
Atomization energy at 0 K (kcal/mol): -1785.970935152
Atomization energy at 298.15 K (kcal/mol): -1797.903646296
Atomization enthalpy at 298.15 K (kcal/mol): -1807.979558309
Atomization free energy at 298.15 K (kcal/mol): -1662.3391119721