Molecule SMILES: O=C1C2OC3C4C(C23)N14
Rotational constants A, B, C (GHz): 3.08696, 2.21546, 1.71733
Dipole moment mu (Debye): 4.612
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 782.8497
Zero-point vibrational energy (Hartree): 0.102841
Internal energy at 0 K (Hartree): -436.628005
Internal energy at 298.15 K (Hartree): -436.622362
Enthalpy at 298.15 K (Hartree): -436.621418
Free energy at 298.15 K (Hartree): -436.657954
Heat capacity at 298.15 K (cal/mol K): 23.34
Atomization energy at 0 K (kcal/mol): -1463.971594401
Atomization energy at 298.15 K (kcal/mol): -1472.8740645841
Atomization enthalpy at 298.15 K (kcal/mol): -1480.577992577
Atomization free energy at 298.15 K (kcal/mol): -1366.3732371041