Molecule SMILES: CCc1conc1N
Rotational constants A, B, C (GHz): 3.27988, 1.78936, 1.26076
Dipole moment mu (Debye): 3.4626
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 964.1134
Zero-point vibrational energy (Hartree): 0.1314
Internal energy at 0 K (Hartree): -379.923385
Internal energy at 298.15 K (Hartree): -379.91557
Enthalpy at 298.15 K (Hartree): -379.914625
Free energy at 298.15 K (Hartree): -379.955696
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1540.5596953601
Atomization energy at 298.15 K (kcal/mol): -1549.875693974
Atomization enthalpy at 298.15 K (kcal/mol): -1558.765613977
Atomization free energy at 298.15 K (kcal/mol): -1433.462106821