Molecule SMILES: CC1C2C3C(C)C2(C)N13
Rotational constants A, B, C (GHz): 2.93782, 1.41601, 1.15913
Dipole moment mu (Debye): 1.4913
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1182.8795
Zero-point vibrational energy (Hartree): 0.193113
Internal energy at 0 K (Hartree): -367.133016
Internal energy at 298.15 K (Hartree): -367.12408
Enthalpy at 298.15 K (Hartree): -367.123136
Free energy at 298.15 K (Hartree): -367.165864
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -2052.8517678701
Atomization energy at 298.15 K (kcal/mol): -2066.7975278861
Atomization enthalpy at 298.15 K (kcal/mol): -2079.245423919
Atomization free energy at 298.15 K (kcal/mol): -1904.1007594201