Molecule SMILES: CCc1c(cc([nH]1)C)N
Rotational constants A, B, C (GHz): 2.3991, 1.23698, 0.87018
Dipole moment mu (Debye): 1.4584
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.1677
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1404.9252
Zero-point vibrational energy (Hartree): 0.182439
Internal energy at 0 K (Hartree): -383.316818
Internal energy at 298.15 K (Hartree): -383.306337
Enthalpy at 298.15 K (Hartree): -383.305393
Free energy at 298.15 K (Hartree): -383.352944
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -2019.585005744
Atomization energy at 298.15 K (kcal/mol): -2031.672084102
Atomization enthalpy at 298.15 K (kcal/mol): -2043.52698413
Atomization free energy at 298.15 K (kcal/mol): -1879.268345763