Molecule SMILES: OC1CN2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.127, 1.89294, 1.45235
Dipole moment mu (Debye): 1.5403
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 918.8201
Zero-point vibrational energy (Hartree): 0.14944
Internal energy at 0 K (Hartree): -401.831927
Internal energy at 298.15 K (Hartree): -401.825244
Enthalpy at 298.15 K (Hartree): -401.8243
Free energy at 298.15 K (Hartree): -401.862653
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1727.925097634
Atomization energy at 298.15 K (kcal/mol): -1739.729796942
Atomization enthalpy at 298.15 K (kcal/mol): -1749.805708955
Atomization free energy at 298.15 K (kcal/mol): -1604.3284149581