Molecule SMILES: CCCc1c(con1)N
Rotational constants A, B, C (GHz): 3.08053, 1.01827, 0.81495
Dipole moment mu (Debye): 3.8233
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1434.2619
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -419.205367
Internal energy at 298.15 K (Hartree): -419.19607
Enthalpy at 298.15 K (Hartree): -419.195126
Free energy at 298.15 K (Hartree): -419.24007
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -1813.3152673361
Atomization energy at 298.15 K (kcal/mol): -1824.3675833531
Atomization enthalpy at 298.15 K (kcal/mol): -1835.0364913711
Atomization free energy at 298.15 K (kcal/mol): -1685.2206001481