Molecule SMILES: OC12CN3C4C3C1CC24
Rotational constants A, B, C (GHz): 2.85731, 2.22097, 1.70005
Dipole moment mu (Debye): 1.474
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 843.0535
Zero-point vibrational energy (Hartree): 0.151055
Internal energy at 0 K (Hartree): -401.912687
Internal energy at 298.15 K (Hartree): -401.906473
Enthalpy at 298.15 K (Hartree): -401.905528
Free energy at 298.15 K (Hartree): -401.942712
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1778.602724474
Atomization energy at 298.15 K (kcal/mol): -1790.701725503
Atomization enthalpy at 298.15 K (kcal/mol): -1800.777010007
Atomization free energy at 298.15 K (kcal/mol): -1654.566157989