Molecule SMILES: OC12CN3C4C(CC13)C24
Rotational constants A, B, C (GHz): 2.79414, 2.05447, 1.81486
Dipole moment mu (Debye): 0.7753
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 848.3363
Zero-point vibrational energy (Hartree): 0.151004
Internal energy at 0 K (Hartree): -401.907593
Internal energy at 298.15 K (Hartree): -401.901375
Enthalpy at 298.15 K (Hartree): -401.900431
Free energy at 298.15 K (Hartree): -401.937648
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1775.406193628
Atomization energy at 298.15 K (kcal/mol): -1787.502684621
Atomization enthalpy at 298.15 K (kcal/mol): -1797.578596634
Atomization free energy at 298.15 K (kcal/mol): -1651.388452413