Molecule SMILES: C1C2OC3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.75558, 3.06938, 2.50187
Dipole moment mu (Debye): 1.7812
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 621.4116
Zero-point vibrational energy (Hartree): 0.122161
Internal energy at 0 K (Hartree): -362.594273
Internal energy at 298.15 K (Hartree): -362.589371
Enthalpy at 298.15 K (Hartree): -362.588426
Free energy at 298.15 K (Hartree): -362.622936
Heat capacity at 298.15 K (cal/mol K): 21.2
Atomization energy at 0 K (kcal/mol): -1482.98574461
Atomization energy at 298.15 K (kcal/mol): -1493.2417517061
Atomization enthalpy at 298.15 K (kcal/mol): -1501.538675704
Atomization free energy at 298.15 K (kcal/mol): -1380.592591044