Molecule SMILES: O=C1CN2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.31752, 1.47623, 1.39093
Dipole moment mu (Debye): 2.3179
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 933.319
Zero-point vibrational energy (Hartree): 0.126499
Internal energy at 0 K (Hartree): -400.712399
Internal energy at 298.15 K (Hartree): -400.706197
Enthalpy at 298.15 K (Hartree): -400.705252
Free energy at 298.15 K (Hartree): -400.742773
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1653.262821796
Atomization energy at 298.15 K (kcal/mol): -1663.592247445
Atomization enthalpy at 298.15 K (kcal/mol): -1672.481539939
Atomization free energy at 298.15 K (kcal/mol): -1542.816217724