Molecule SMILES: CCn1cc(c(c1)N)C
Rotational constants A, B, C (GHz): 3.14471, 1.05517, 0.85665
Dipole moment mu (Debye): 1.6609
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1434.5153
Zero-point vibrational energy (Hartree): 0.182565
Internal energy at 0 K (Hartree): -383.309313
Internal energy at 298.15 K (Hartree): -383.299187
Enthalpy at 298.15 K (Hartree): -383.298243
Free energy at 298.15 K (Hartree): -383.344784
Heat capacity at 298.15 K (cal/mol K): 37.034
Atomization energy at 0 K (kcal/mol): -2014.875550699
Atomization energy at 298.15 K (kcal/mol): -2027.1853947521
Atomization enthalpy at 298.15 K (kcal/mol): -2039.04029478
Atomization free energy at 298.15 K (kcal/mol): -1874.147872323