Molecule SMILES: OC12CN3C4CC3C1C24
Rotational constants A, B, C (GHz): 3.80193, 1.70447, 1.55689
Dipole moment mu (Debye): 1.3938
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 894.2897
Zero-point vibrational energy (Hartree): 0.150953
Internal energy at 0 K (Hartree): -401.910663
Internal energy at 298.15 K (Hartree): -401.904402
Enthalpy at 298.15 K (Hartree): -401.903458
Free energy at 298.15 K (Hartree): -401.940765
Heat capacity at 298.15 K (cal/mol K): 27.307
Atomization energy at 0 K (kcal/mol): -1777.332646258
Atomization energy at 298.15 K (kcal/mol): -1789.402154364
Atomization enthalpy at 298.15 K (kcal/mol): -1799.478066377
Atomization free energy at 298.15 K (kcal/mol): -1653.344397966