Molecule SMILES: O=C1OC2C3C4NC13C24
Rotational constants A, B, C (GHz): 3.53376, 1.93084, 1.47855
Dipole moment mu (Debye): 4.6092
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 838.669
Zero-point vibrational energy (Hartree): 0.103082
Internal energy at 0 K (Hartree): -436.58898
Internal energy at 298.15 K (Hartree): -436.583299
Enthalpy at 298.15 K (Hartree): -436.582355
Free energy at 298.15 K (Hartree): -436.618924
Heat capacity at 298.15 K (cal/mol K): 23.592
Atomization energy at 0 K (kcal/mol): -1439.4830556761
Atomization energy at 298.15 K (kcal/mol): -1448.361680517
Atomization enthalpy at 298.15 K (kcal/mol): -1456.06560851
Atomization free energy at 298.15 K (kcal/mol): -1341.881560834