Molecule SMILES: O1C2C1C1C=CC3C2N13
Rotational constants A, B, C (GHz): 2.96158, 2.25199, 1.87692
Dipole moment mu (Debye): 0.4655
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 789.5115
Zero-point vibrational energy (Hartree): 0.12725
Internal energy at 0 K (Hartree): -400.694206
Internal energy at 298.15 K (Hartree): -400.688445
Enthalpy at 298.15 K (Hartree): -400.687501
Free energy at 298.15 K (Hartree): -400.723995
Heat capacity at 298.15 K (cal/mol K): 24.708
Atomization energy at 0 K (kcal/mol): -1641.8465505591
Atomization energy at 298.15 K (kcal/mol): -1652.452707677
Atomization enthalpy at 298.15 K (kcal/mol): -1661.34262768
Atomization free energy at 298.15 K (kcal/mol): -1531.032853722