Molecule SMILES: CC12CCN3C4C3C1C24
Rotational constants A, B, C (GHz): 2.98668, 1.89208, 1.42169
Dipole moment mu (Debye): 1.247
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 970.8409
Zero-point vibrational energy (Hartree): 0.172927
Internal energy at 0 K (Hartree): -365.945836
Internal energy at 298.15 K (Hartree): -365.938503
Enthalpy at 298.15 K (Hartree): -365.937559
Free energy at 298.15 K (Hartree): -365.977625
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1935.737253164
Atomization energy at 298.15 K (kcal/mol): -1948.9118046191
Atomization enthalpy at 298.15 K (kcal/mol): -1960.173708642
Atomization free energy at 298.15 K (kcal/mol): -1799.692674455