Molecule SMILES: CCc1cnccc1O
Rotational constants A, B, C (GHz): 2.7097, 1.43495, 1.01247
Dipole moment mu (Debye): 2.9645
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1183.2688
Zero-point vibrational energy (Hartree): 0.149466
Internal energy at 0 K (Hartree): -402.018953
Internal energy at 298.15 K (Hartree): -402.010763
Enthalpy at 298.15 K (Hartree): -402.009819
Free energy at 298.15 K (Hartree): -402.05174
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1845.285595868
Atomization energy at 298.15 K (kcal/mol): -1856.1446391131
Atomization enthalpy at 298.15 K (kcal/mol): -1866.220551126
Atomization free energy at 298.15 K (kcal/mol): -1722.982209241