Molecule SMILES: CN1C2C3CC2(C)C13C
Rotational constants A, B, C (GHz): 2.15182, 1.70154, 1.53527
Dipole moment mu (Debye): 1.1778
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1069.0613
Zero-point vibrational energy (Hartree): 0.192345
Internal energy at 0 K (Hartree): -367.127624
Internal energy at 298.15 K (Hartree): -367.118439
Enthalpy at 298.15 K (Hartree): -367.117495
Free energy at 298.15 K (Hartree): -367.160716
Heat capacity at 298.15 K (cal/mol K): 35.725
Atomization energy at 0 K (kcal/mol): -2049.468239342
Atomization energy at 298.15 K (kcal/mol): -2063.2577496171
Atomization enthalpy at 298.15 K (kcal/mol): -2075.70564565
Atomization free energy at 298.15 K (kcal/mol): -1900.870343088