Molecule SMILES: O=C1C=CC2CC3C2N13
Rotational constants A, B, C (GHz): 2.85987, 2.02061, 1.51048
Dipole moment mu (Debye): 4.4372
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 881.4716
Zero-point vibrational energy (Hartree): 0.126782
Internal energy at 0 K (Hartree): -400.735684
Internal energy at 298.15 K (Hartree): -400.729282
Enthalpy at 298.15 K (Hartree): -400.728337
Free energy at 298.15 K (Hartree): -400.766346
Heat capacity at 298.15 K (cal/mol K): 26.162
Atomization energy at 0 K (kcal/mol): -1667.8743688611
Atomization energy at 298.15 K (kcal/mol): -1678.0782927101
Atomization enthalpy at 298.15 K (kcal/mol): -1686.967585204
Atomization free energy at 298.15 K (kcal/mol): -1557.6084873811