Molecule SMILES: OC1C2C3C4C(N24)C13O
Rotational constants A, B, C (GHz): 2.51709, 2.16859, 1.59498
Dipole moment mu (Debye): 0.7673
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 860.4452
Zero-point vibrational energy (Hartree): 0.124601
Internal energy at 0 K (Hartree): -437.784436
Internal energy at 298.15 K (Hartree): -437.777438
Enthalpy at 298.15 K (Hartree): -437.776494
Free energy at 298.15 K (Hartree): -437.815457
Heat capacity at 298.15 K (cal/mol K): 28.351
Atomization energy at 0 K (kcal/mol): -1561.7908348661
Atomization energy at 298.15 K (kcal/mol): -1571.6201358421
Atomization enthalpy at 298.15 K (kcal/mol): -1580.510055845
Atomization free energy at 298.15 K (kcal/mol): -1451.494205445