Molecule SMILES: CC1CC2(CC3NC23)C1
Rotational constants A, B, C (GHz): 4.39868, 1.01272, 0.97233
Dipole moment mu (Debye): 1.4976
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1327.8129
Zero-point vibrational energy (Hartree): 0.194956
Internal energy at 0 K (Hartree): -367.158913
Internal energy at 298.15 K (Hartree): -367.150498
Enthalpy at 298.15 K (Hartree): -367.149553
Free energy at 298.15 K (Hartree): -367.191916
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -2069.102368443
Atomization energy at 298.15 K (kcal/mol): -2083.3750606481
Atomization enthalpy at 298.15 K (kcal/mol): -2095.822329172
Atomization free energy at 298.15 K (kcal/mol): -1920.4486238881