Molecule SMILES: CCc1nc(on1)CC
Rotational constants A, B, C (GHz): 3.84354, 0.92848, 0.83588
Dipole moment mu (Debye): 1.6863
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1471.7584
Zero-point vibrational energy (Hartree): 0.159174
Internal energy at 0 K (Hartree): -419.236029
Internal energy at 298.15 K (Hartree): -419.226753
Enthalpy at 298.15 K (Hartree): -419.225809
Free energy at 298.15 K (Hartree): -419.271337
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1832.555948294
Atomization energy at 298.15 K (kcal/mol): -1843.621442
Atomization enthalpy at 298.15 K (kcal/mol): -1854.290350018
Atomization free energy at 298.15 K (kcal/mol): -1704.8409240511