Molecule SMILES: C1C2C1C1C3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.64438, 1.95699, 1.8828
Dipole moment mu (Debye): 1.7669
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 815.6779
Zero-point vibrational energy (Hartree): 0.151627
Internal energy at 0 K (Hartree): -364.73237
Internal energy at 298.15 K (Hartree): -364.72676
Enthalpy at 298.15 K (Hartree): -364.725816
Free energy at 298.15 K (Hartree): -364.761882
Heat capacity at 298.15 K (cal/mol K): 25.291
Atomization energy at 0 K (kcal/mol): -1802.1280368841
Atomization energy at 298.15 K (kcal/mol): -1814.6066808581
Atomization enthalpy at 298.15 K (kcal/mol): -1824.682592871
Atomization free energy at 298.15 K (kcal/mol): -1678.0255819541