Molecule SMILES: OC1C2C3N4C=NC13C24
Rotational constants A, B, C (GHz): 4.03524, 1.71115, 1.46212
Dipole moment mu (Debye): 1.5897
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 869.987
Zero-point vibrational energy (Hartree): 0.113556
Internal energy at 0 K (Hartree): -416.655474
Internal energy at 298.15 K (Hartree): -416.649245
Enthalpy at 298.15 K (Hartree): -416.648301
Free energy at 298.15 K (Hartree): -416.685762
Heat capacity at 298.15 K (cal/mol K): 25.731
Atomization energy at 0 K (kcal/mol): -1468.9377006271
Atomization energy at 298.15 K (kcal/mol): -1478.3610032801
Atomization enthalpy at 298.15 K (kcal/mol): -1486.657927278
Atomization free energy at 298.15 K (kcal/mol): -1364.814504748