Molecule SMILES: CCCc1cnc(o1)O
Rotational constants A, B, C (GHz): 4.416, 0.82865, 0.73066
Dipole moment mu (Debye): 0.8098
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1559.4301
Zero-point vibrational energy (Hartree): 0.148021
Internal energy at 0 K (Hartree): -439.134429
Internal energy at 298.15 K (Hartree): -439.125643
Enthalpy at 298.15 K (Hartree): -439.124698
Free energy at 298.15 K (Hartree): -439.168704
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1781.0719723891
Atomization energy at 298.15 K (kcal/mol): -1791.5563927611
Atomization enthalpy at 298.15 K (kcal/mol): -1801.6316772651
Atomization free energy at 298.15 K (kcal/mol): -1659.446295482