Molecule SMILES: C1C2C3C4OC=NC13C24
Rotational constants A, B, C (GHz): 3.72407, 2.04499, 1.58348
Dipole moment mu (Debye): 1.8719
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 827.8833
Zero-point vibrational energy (Hartree): 0.127568
Internal energy at 0 K (Hartree): -400.677606
Internal energy at 298.15 K (Hartree): -400.671966
Enthalpy at 298.15 K (Hartree): -400.671022
Free energy at 298.15 K (Hartree): -400.707243
Heat capacity at 298.15 K (cal/mol K): 24.34
Atomization energy at 0 K (kcal/mol): -1631.4299011591
Atomization energy at 298.15 K (kcal/mol): -1642.111986866
Atomization enthalpy at 298.15 K (kcal/mol): -1651.001906869
Atomization free energy at 298.15 K (kcal/mol): -1520.520822954