Molecule SMILES: CCc1conc1NC
Rotational constants A, B, C (GHz): 2.02608, 1.52672, 0.93162
Dipole moment mu (Debye): 3.4611
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1288.9433
Zero-point vibrational energy (Hartree): 0.159634
Internal energy at 0 K (Hartree): -419.205856
Internal energy at 298.15 K (Hartree): -419.196627
Enthalpy at 298.15 K (Hartree): -419.195682
Free energy at 298.15 K (Hartree): -419.24011
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1813.622119237
Atomization energy at 298.15 K (kcal/mol): -1824.717105866
Atomization enthalpy at 298.15 K (kcal/mol): -1835.385386375
Atomization free energy at 298.15 K (kcal/mol): -1685.2457005081