Molecule SMILES: OC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.95487, 2.62385, 2.15382
Dipole moment mu (Debye): 0.8041
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 671.2264
Zero-point vibrational energy (Hartree): 0.12027
Internal energy at 0 K (Hartree): -362.557541
Internal energy at 298.15 K (Hartree): -362.55192
Enthalpy at 298.15 K (Hartree): -362.550975
Free energy at 298.15 K (Hartree): -362.586769
Heat capacity at 298.15 K (cal/mol K): 23.831
Atomization energy at 0 K (kcal/mol): -1459.936084022
Atomization energy at 298.15 K (kcal/mol): -1469.740912147
Atomization enthalpy at 298.15 K (kcal/mol): -1478.037836145
Atomization free energy at 298.15 K (kcal/mol): -1357.8974730411