Molecule SMILES: C1C2CC3=C(C=CN3)C12
Rotational constants A, B, C (GHz): 3.8329, 1.54281, 1.20494
Dipole moment mu (Debye): 1.7867
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1027.6398
Zero-point vibrational energy (Hartree): 0.151927
Internal energy at 0 K (Hartree): -364.8406
Internal energy at 298.15 K (Hartree): -364.833892
Enthalpy at 298.15 K (Hartree): -364.832948
Free energy at 298.15 K (Hartree): -364.871356
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1870.0433359541
Atomization energy at 298.15 K (kcal/mol): -1881.8329750461
Atomization enthalpy at 298.15 K (kcal/mol): -1891.908887059
Atomization free energy at 298.15 K (kcal/mol): -1746.7215022201