Molecule SMILES: O=CC1C2C3C=CC2N13
Rotational constants A, B, C (GHz): 4.72831, 1.34226, 1.20779
Dipole moment mu (Debye): 2.2787
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1008.8607
Zero-point vibrational energy (Hartree): 0.124879
Internal energy at 0 K (Hartree): -400.663601
Internal energy at 298.15 K (Hartree): -400.656777
Enthalpy at 298.15 K (Hartree): -400.655833
Free energy at 298.15 K (Hartree): -400.695093
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1622.6416376141
Atomization energy at 298.15 K (kcal/mol): -1632.5807526651
Atomization enthalpy at 298.15 K (kcal/mol): -1641.470672668
Atomization free energy at 298.15 K (kcal/mol): -1512.896588604