Molecule SMILES: C1C2C=C3CC4C2N1C34
Rotational constants A, B, C (GHz): 3.42552, 2.1499, 1.79853
Dipole moment mu (Debye): 1.3744
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 818.1651
Zero-point vibrational energy (Hartree): 0.150885
Internal energy at 0 K (Hartree): -364.679226
Internal energy at 298.15 K (Hartree): -364.673493
Enthalpy at 298.15 K (Hartree): -364.672548
Free energy at 298.15 K (Hartree): -364.708769
Heat capacity at 298.15 K (cal/mol K): 25.734
Atomization energy at 0 K (kcal/mol): -1768.7796985881
Atomization energy at 298.15 K (kcal/mol): -1781.1811589551
Atomization enthalpy at 298.15 K (kcal/mol): -1791.256443459
Atomization free energy at 298.15 K (kcal/mol): -1644.6966964371