Molecule SMILES: O=C1CC2C=CC3C2N13
Rotational constants A, B, C (GHz): 2.83969, 1.9387, 1.73793
Dipole moment mu (Debye): 3.9528
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 848.47
Zero-point vibrational energy (Hartree): 0.12708
Internal energy at 0 K (Hartree): -400.759649
Internal energy at 298.15 K (Hartree): -400.75343
Enthalpy at 298.15 K (Hartree): -400.752485
Free energy at 298.15 K (Hartree): -400.790107
Heat capacity at 298.15 K (cal/mol K): 25.754
Atomization energy at 0 K (kcal/mol): -1682.9126220461
Atomization energy at 298.15 K (kcal/mol): -1693.231380042
Atomization enthalpy at 298.15 K (kcal/mol): -1702.120672536
Atomization free energy at 298.15 K (kcal/mol): -1572.51872873