Molecule SMILES: OC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 4.50197, 2.36483, 2.02342
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 689.0903
Zero-point vibrational energy (Hartree): 0.120456
Internal energy at 0 K (Hartree): -362.589784
Internal energy at 298.15 K (Hartree): -362.584068
Enthalpy at 298.15 K (Hartree): -362.583124
Free energy at 298.15 K (Hartree): -362.619092
Heat capacity at 298.15 K (cal/mol K): 24.108
Atomization energy at 0 K (kcal/mol): -1480.168856709
Atomization energy at 298.15 K (kcal/mol): -1489.914071479
Atomization enthalpy at 298.15 K (kcal/mol): -1498.211622986
Atomization free energy at 298.15 K (kcal/mol): -1378.1804464481