Molecule SMILES: CCc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.12531, 1.85899, 1.27394
Dipole moment mu (Debye): 2.5043
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 972.2018
Zero-point vibrational energy (Hartree): 0.14391
Internal energy at 0 K (Hartree): -360.064769
Internal energy at 298.15 K (Hartree): -360.056472
Enthalpy at 298.15 K (Hartree): -360.055528
Free energy at 298.15 K (Hartree): -360.097652
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1617.008489321
Atomization energy at 298.15 K (kcal/mol): -1626.910581341
Atomization enthalpy at 298.15 K (kcal/mol): -1636.394124858
Atomization free energy at 298.15 K (kcal/mol): -1503.532271797