Molecule SMILES: O=C1OC2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.0774, 1.95704, 1.74275
Dipole moment mu (Debye): 5.0325
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 809.3307
Zero-point vibrational energy (Hartree): 0.103658
Internal energy at 0 K (Hartree): -436.696413
Internal energy at 298.15 K (Hartree): -436.69055
Enthalpy at 298.15 K (Hartree): -436.689605
Free energy at 298.15 K (Hartree): -436.726616
Heat capacity at 298.15 K (cal/mol K): 23.857
Atomization energy at 0 K (kcal/mol): -1506.8982300731
Atomization energy at 298.15 K (kcal/mol): -1515.662648276
Atomization enthalpy at 298.15 K (kcal/mol): -1523.36594876
Atomization free energy at 298.15 K (kcal/mol): -1409.459260062