Molecule SMILES: CN1C2C3CC(C3)C12C
Rotational constants A, B, C (GHz): 2.33555, 1.90564, 1.39682
Dipole moment mu (Debye): 0.9639
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1046.5841
Zero-point vibrational energy (Hartree): 0.195546
Internal energy at 0 K (Hartree): -367.149997
Internal energy at 298.15 K (Hartree): -367.141882
Enthalpy at 298.15 K (Hartree): -367.140938
Free energy at 298.15 K (Hartree): -367.182003
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -2063.507498199
Atomization energy at 298.15 K (kcal/mol): -2077.9684431041
Atomization enthalpy at 298.15 K (kcal/mol): -2090.416339137
Atomization free energy at 298.15 K (kcal/mol): -1914.228127171