Molecule SMILES: CCc1c(con1)N
Rotational constants A, B, C (GHz): 3.15592, 1.85889, 1.27735
Dipole moment mu (Debye): 3.8095
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 955.8612
Zero-point vibrational energy (Hartree): 0.131071
Internal energy at 0 K (Hartree): -379.91654
Internal energy at 298.15 K (Hartree): -379.908569
Enthalpy at 298.15 K (Hartree): -379.907625
Free energy at 298.15 K (Hartree): -379.949074
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1536.264396255
Atomization energy at 298.15 K (kcal/mol): -1545.482503465
Atomization enthalpy at 298.15 K (kcal/mol): -1554.373050977
Atomization free energy at 298.15 K (kcal/mol): -1429.306742223