Molecule SMILES: CCCc1cnc(o1)C
Rotational constants A, B, C (GHz): 4.19589, 0.82835, 0.72733
Dipole moment mu (Debye): 1.8531
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1622.6834
Zero-point vibrational energy (Hartree): 0.170711
Internal energy at 0 K (Hartree): -403.206002
Internal energy at 298.15 K (Hartree): -403.196528
Enthalpy at 298.15 K (Hartree): -403.195584
Free energy at 298.15 K (Hartree): -403.24118
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -1962.3179068951
Atomization energy at 298.15 K (kcal/mol): -1974.1483340721
Atomization enthalpy at 298.15 K (kcal/mol): -1985.410238095
Atomization free energy at 298.15 K (kcal/mol): -1828.1439325151