Molecule SMILES: CC12CC3NC3C1(C)N2
Rotational constants A, B, C (GHz): 2.38409, 1.80203, 1.35975
Dipole moment mu (Debye): 0.4913
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1049.8119
Zero-point vibrational energy (Hartree): 0.183899
Internal energy at 0 K (Hartree): -383.243942
Internal energy at 298.15 K (Hartree): -383.235584
Enthalpy at 298.15 K (Hartree): -383.23464
Free energy at 298.15 K (Hartree): -383.276135
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1973.85465986
Atomization energy at 298.15 K (kcal/mol): -1987.2739398251
Atomization enthalpy at 298.15 K (kcal/mol): -1999.128839853
Atomization free energy at 298.15 K (kcal/mol): -1831.070006982