Molecule SMILES: CC12C3CC1N3C21CC1
Rotational constants A, B, C (GHz): 2.9506, 1.63589, 1.333
Dipole moment mu (Debye): 1.91
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1042.1138
Zero-point vibrational energy (Hartree): 0.17062
Internal energy at 0 K (Hartree): -365.902648
Internal energy at 298.15 K (Hartree): -365.894837
Enthalpy at 298.15 K (Hartree): -365.893893
Free energy at 298.15 K (Hartree): -365.93443
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1908.636394472
Atomization energy at 298.15 K (kcal/mol): -1921.5109966251
Atomization enthalpy at 298.15 K (kcal/mol): -1932.772900648
Atomization free energy at 298.15 K (kcal/mol): -1772.5874232001