Molecule SMILES: C1C2C=C3CC4C1N2C34
Rotational constants A, B, C (GHz): 3.07142, 2.22625, 1.93254
Dipole moment mu (Debye): 1.8733
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 806.5539
Zero-point vibrational energy (Hartree): 0.151346
Internal energy at 0 K (Hartree): -364.70746
Internal energy at 298.15 K (Hartree): -364.701728
Enthalpy at 298.15 K (Hartree): -364.700784
Free energy at 298.15 K (Hartree): -364.737072
Heat capacity at 298.15 K (cal/mol K): 25.434
Atomization energy at 0 K (kcal/mol): -1786.4967876941
Atomization energy at 298.15 K (kcal/mol): -1798.8988755701
Atomization enthalpy at 298.15 K (kcal/mol): -1808.974787583
Atomization free energy at 298.15 K (kcal/mol): -1662.4570836641