Molecule SMILES: CC1CN2C=CC(C)=C12
Rotational constants A, B, C (GHz): 2.53877, 1.55992, 1.03248
Dipole moment mu (Debye): 1.8632
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1204.4537
Zero-point vibrational energy (Hartree): 0.171689
Internal energy at 0 K (Hartree): -366.02585
Internal energy at 298.15 K (Hartree): -366.016981
Enthalpy at 298.15 K (Hartree): -366.016037
Free energy at 298.15 K (Hartree): -366.059971
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1985.94675829
Atomization energy at 298.15 K (kcal/mol): -1998.157455921
Atomization enthalpy at 298.15 K (kcal/mol): -2009.419359944
Atomization free energy at 298.15 K (kcal/mol): -1851.365530569