Molecule SMILES: CC1C2CN3C1(C)C23C
Rotational constants A, B, C (GHz): 2.36959, 1.67991, 1.31467
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1112.3312
Zero-point vibrational energy (Hartree): 0.193496
Internal energy at 0 K (Hartree): -367.166767
Internal energy at 298.15 K (Hartree): -367.157638
Enthalpy at 298.15 K (Hartree): -367.156694
Free energy at 298.15 K (Hartree): -367.199828
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -2074.030824129
Atomization energy at 298.15 K (kcal/mol): -2087.8554749081
Atomization enthalpy at 298.15 K (kcal/mol): -2100.303370941
Atomization free energy at 298.15 K (kcal/mol): -1925.4134750961