Molecule SMILES: OC12CC3C4CC1C2N34
Rotational constants A, B, C (GHz): 3.18161, 1.84804, 1.60022
Dipole moment mu (Debye): 2.7595
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 887.6329
Zero-point vibrational energy (Hartree): 0.150626
Internal energy at 0 K (Hartree): -401.930963
Internal energy at 298.15 K (Hartree): -401.924445
Enthalpy at 298.15 K (Hartree): -401.923501
Free energy at 298.15 K (Hartree): -401.961324
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1790.0710789581
Atomization energy at 298.15 K (kcal/mol): -1801.979317251
Atomization enthalpy at 298.15 K (kcal/mol): -1812.055229264
Atomization free energy at 298.15 K (kcal/mol): -1666.2453554971