Molecule SMILES: C1C2CC11C=CC3C2N13
Rotational constants A, B, C (GHz): 3.29949, 2.14516, 1.77005
Dipole moment mu (Debye): 1.3617
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 827.8088
Zero-point vibrational energy (Hartree): 0.149999
Internal energy at 0 K (Hartree): -364.663847
Internal energy at 298.15 K (Hartree): -364.657963
Enthalpy at 298.15 K (Hartree): -364.657019
Free energy at 298.15 K (Hartree): -364.693436
Heat capacity at 298.15 K (cal/mol K): 26.812
Atomization energy at 0 K (kcal/mol): -1759.129237677
Atomization energy at 298.15 K (kcal/mol): -1771.4359441851
Atomization enthalpy at 298.15 K (kcal/mol): -1781.511856198
Atomization free energy at 298.15 K (kcal/mol): -1635.0751009401