Molecule SMILES: c1conc1CCO
Rotational constants A, B, C (GHz): 7.24909, 1.06214, 0.93712
Dipole moment mu (Debye): 1.4322
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1166.4487
Zero-point vibrational energy (Hartree): 0.119062
Internal energy at 0 K (Hartree): -399.788574
Internal energy at 298.15 K (Hartree): -399.780947
Enthalpy at 298.15 K (Hartree): -399.780003
Free energy at 298.15 K (Hartree): -399.821672
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1468.235518056
Atomization energy at 298.15 K (kcal/mol): -1476.7809356181
Atomization enthalpy at 298.15 K (kcal/mol): -1485.078487125
Atomization free energy at 298.15 K (kcal/mol): -1368.369343233