Molecule SMILES: O=C1C=CC2CCN12
Rotational constants A, B, C (GHz): 3.48538, 2.48445, 1.6192
Dipole moment mu (Debye): 4.2892
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 776.8534
Zero-point vibrational energy (Hartree): 0.121662
Internal energy at 0 K (Hartree): -362.684642
Internal energy at 298.15 K (Hartree): -362.678503
Enthalpy at 298.15 K (Hartree): -362.677559
Free energy at 298.15 K (Hartree): -362.7149
Heat capacity at 298.15 K (cal/mol K): 23.806
Atomization energy at 0 K (kcal/mol): -1539.6931054311
Atomization energy at 298.15 K (kcal/mol): -1549.172883894
Atomization enthalpy at 298.15 K (kcal/mol): -1557.4704354009
Atomization free energy at 298.15 K (kcal/mol): -1438.30082872