Molecule SMILES: CC1C2N3CC1(C)C23C
Rotational constants A, B, C (GHz): 2.38714, 1.62366, 1.34989
Dipole moment mu (Debye): 1.8999
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1108.577
Zero-point vibrational energy (Hartree): 0.193288
Internal energy at 0 K (Hartree): -367.165463
Internal energy at 298.15 K (Hartree): -367.156308
Enthalpy at 298.15 K (Hartree): -367.155364
Free energy at 298.15 K (Hartree): -367.198569
Heat capacity at 298.15 K (cal/mol K): 35.502
Atomization energy at 0 K (kcal/mol): -2073.212552393
Atomization energy at 298.15 K (kcal/mol): -2087.0208879381
Atomization enthalpy at 298.15 K (kcal/mol): -2099.468783971
Atomization free energy at 298.15 K (kcal/mol): -1924.623441265