Molecule SMILES: CCc1c(cc(o1)N)C
Rotational constants A, B, C (GHz): 2.18356, 1.37721, 0.89571
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.1737
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1349.9505
Zero-point vibrational energy (Hartree): 0.170385
Internal energy at 0 K (Hartree): -403.193565
Internal energy at 298.15 K (Hartree): -403.183722
Enthalpy at 298.15 K (Hartree): -403.182778
Free energy at 298.15 K (Hartree): -403.228353
Heat capacity at 298.15 K (cal/mol K): 36.054
Atomization energy at 0 K (kcal/mol): -1954.5135774621
Atomization energy at 298.15 K (kcal/mol): -1966.1124538181
Atomization enthalpy at 298.15 K (kcal/mol): -1977.374357841
Atomization free energy at 298.15 K (kcal/mol): -1820.0948745721