Molecule SMILES: OC12C3N=C4OC1C4C23
Rotational constants A, B, C (GHz): 3.16397, 2.00324, 1.79259
Dipole moment mu (Debye): 2.4139
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 786.1884
Zero-point vibrational energy (Hartree): 0.100321
Internal energy at 0 K (Hartree): -436.539114
Internal energy at 298.15 K (Hartree): -436.532978
Enthalpy at 298.15 K (Hartree): -436.532034
Free energy at 298.15 K (Hartree): -436.569119
Heat capacity at 298.15 K (cal/mol K): 25.952
Atomization energy at 0 K (kcal/mol): -1408.191691882
Atomization energy at 298.15 K (kcal/mol): -1416.7848001281
Atomization enthalpy at 298.15 K (kcal/mol): -1424.488728121
Atomization free energy at 298.15 K (kcal/mol): -1310.628475089