Molecule SMILES: c1c2n(cn1)CC23CC3
Rotational constants A, B, C (GHz): 4.32409, 1.31214, 1.10254
Dipole moment mu (Debye): 4.1351
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1095.0321
Zero-point vibrational energy (Hartree): 0.138793
Internal energy at 0 K (Hartree): -380.853178
Internal energy at 298.15 K (Hartree): -380.846111
Enthalpy at 298.15 K (Hartree): -380.845167
Free energy at 298.15 K (Hartree): -380.884834
Heat capacity at 298.15 K (cal/mol K): 27.595
Atomization energy at 0 K (kcal/mol): -1729.331972812
Atomization energy at 298.15 K (kcal/mol): -1740.0071559201
Atomization enthalpy at 298.15 K (kcal/mol): -1749.490071928
Atomization free energy at 298.15 K (kcal/mol): -1612.9522711451