Molecule SMILES: C1C2C3C4C5C2C13CN45
Rotational constants A, B, C (GHz): 3.59419, 2.11325, 1.87425
Dipole moment mu (Debye): 1.5614
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 802.5517
Zero-point vibrational energy (Hartree): 0.152397
Internal energy at 0 K (Hartree): -364.732075
Internal energy at 298.15 K (Hartree): -364.726719
Enthalpy at 298.15 K (Hartree): -364.725775
Free energy at 298.15 K (Hartree): -364.761334
Heat capacity at 298.15 K (cal/mol K): 24.517
Atomization energy at 0 K (kcal/mol): -1801.9429217291
Atomization energy at 298.15 K (kcal/mol): -1814.5809529891
Atomization enthalpy at 298.15 K (kcal/mol): -1824.656865002
Atomization free energy at 298.15 K (kcal/mol): -1677.681707022