Molecule SMILES: CCC12CC(C)=CC1N2
Rotational constants A, B, C (GHz): 3.23898, 1.13014, 0.94264
Dipole moment mu (Debye): 1.8446
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1350.7969
Zero-point vibrational energy (Hartree): 0.194476
Internal energy at 0 K (Hartree): -367.215591
Internal energy at 298.15 K (Hartree): -367.206443
Enthalpy at 298.15 K (Hartree): -367.205499
Free energy at 298.15 K (Hartree): -367.249281
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -2104.6683235451
Atomization energy at 298.15 K (kcal/mol): -2118.4810516531
Atomization enthalpy at 298.15 K (kcal/mol): -2130.928947686
Atomization free energy at 298.15 K (kcal/mol): -1956.4456776731