Molecule SMILES: O=C1CCC11CC2CN12
Rotational constants A, B, C (GHz): 2.9091, 1.57639, 1.302
Dipole moment mu (Debye): 2.0959
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1023.6144
Zero-point vibrational energy (Hartree): 0.14755
Internal energy at 0 K (Hartree): -401.907239
Internal energy at 298.15 K (Hartree): -401.899457
Enthalpy at 298.15 K (Hartree): -401.898513
Free energy at 298.15 K (Hartree): -401.940095
Heat capacity at 298.15 K (cal/mol K): 29.977
Atomization energy at 0 K (kcal/mol): -1775.1840554421
Atomization energy at 298.15 K (kcal/mol): -1786.299122359
Atomization enthalpy at 298.15 K (kcal/mol): -1796.375034372
Atomization free energy at 298.15 K (kcal/mol): -1652.923966936