Molecule SMILES: CC1C2C3C(C)C3(C)N12
Rotational constants A, B, C (GHz): 3.13905, 1.35033, 1.15175
Dipole moment mu (Debye): 1.5546
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1182.5791
Zero-point vibrational energy (Hartree): 0.193506
Internal energy at 0 K (Hartree): -367.159712
Internal energy at 298.15 K (Hartree): -367.150628
Enthalpy at 298.15 K (Hartree): -367.149684
Free energy at 298.15 K (Hartree): -367.192705
Heat capacity at 298.15 K (cal/mol K): 35.598
Atomization energy at 0 K (kcal/mol): -2069.6037481341
Atomization energy at 298.15 K (kcal/mol): -2083.4566368181
Atomization enthalpy at 298.15 K (kcal/mol): -2095.904532851
Atomization free energy at 298.15 K (kcal/mol): -1920.9437284891