Molecule SMILES: CC1C2N3CC2(C)C13C
Rotational constants A, B, C (GHz): 2.41225, 1.52031, 1.43245
Dipole moment mu (Debye): 1.8254
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1107.7637
Zero-point vibrational energy (Hartree): 0.192776
Internal energy at 0 K (Hartree): -367.136173
Internal energy at 298.15 K (Hartree): -367.12708
Enthalpy at 298.15 K (Hartree): -367.126136
Free energy at 298.15 K (Hartree): -367.169112
Heat capacity at 298.15 K (cal/mol K): 35.547
Atomization energy at 0 K (kcal/mol): -2054.832813783
Atomization energy at 298.15 K (kcal/mol): -2068.680054886
Atomization enthalpy at 298.15 K (kcal/mol): -2081.127950919
Atomization free energy at 298.15 K (kcal/mol): -1906.138908652