Molecule SMILES: CC12CC3N4C1C2C34C
Rotational constants A, B, C (GHz): 3.58948, 1.50103, 1.36802
Dipole moment mu (Debye): 1.8312
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1038.8353
Zero-point vibrational energy (Hartree): 0.171654
Internal energy at 0 K (Hartree): -365.971474
Internal energy at 298.15 K (Hartree): -365.963753
Enthalpy at 298.15 K (Hartree): -365.962809
Free energy at 298.15 K (Hartree): -366.003
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1951.825328906
Atomization energy at 298.15 K (kcal/mol): -1964.756406869
Atomization enthalpy at 298.15 K (kcal/mol): -1976.018310892
Atomization free energy at 298.15 K (kcal/mol): -1815.61571533