Molecule SMILES: CC12C3C4CC(C1C4)N23
Rotational constants A, B, C (GHz): 3.28178, 1.81014, 1.66481
Dipole moment mu (Debye): 1.7087
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 919.6596
Zero-point vibrational energy (Hartree): 0.174612
Internal energy at 0 K (Hartree): -365.995307
Internal energy at 298.15 K (Hartree): -365.988719
Enthalpy at 298.15 K (Hartree): -365.987775
Free energy at 298.15 K (Hartree): -366.025796
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1966.7807509031
Atomization energy at 298.15 K (kcal/mol): -1980.4227965631
Atomization enthalpy at 298.15 K (kcal/mol): -1991.684700586
Atomization free energy at 298.15 K (kcal/mol): -1829.9204104941