Molecule SMILES: C1C=C2CC=CC3C2N13
Rotational constants A, B, C (GHz): 2.96747, 1.99076, 1.57038
Dipole moment mu (Debye): 1.7943
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 897.4923
Zero-point vibrational energy (Hartree): 0.150859
Internal energy at 0 K (Hartree): -364.772708
Internal energy at 298.15 K (Hartree): -364.766292
Enthalpy at 298.15 K (Hartree): -364.765347
Free energy at 298.15 K (Hartree): -364.803025
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1827.4404949261
Atomization energy at 298.15 K (kcal/mol): -1839.4133666461
Atomization enthalpy at 298.15 K (kcal/mol): -1849.48865115
Atomization free energy at 298.15 K (kcal/mol): -1703.8431847411