Molecule SMILES: O=C1C=CC2C=CCN12
Rotational constants A, B, C (GHz): 2.89194, 1.9179, 1.2675
Dipole moment mu (Debye): 4.0522
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 955.3698
Zero-point vibrational energy (Hartree): 0.127485
Internal energy at 0 K (Hartree): -400.797957
Internal energy at 298.15 K (Hartree): -400.791363
Enthalpy at 298.15 K (Hartree): -400.790419
Free energy at 298.15 K (Hartree): -400.828909
Heat capacity at 298.15 K (cal/mol K): 26.31
Atomization energy at 0 K (kcal/mol): -1706.9512368181
Atomization energy at 298.15 K (kcal/mol): -1717.0346789391
Atomization enthalpy at 298.15 K (kcal/mol): -1725.924598942
Atomization free energy at 298.15 K (kcal/mol): -1596.867332948