Molecule SMILES: CCc1conc1O
Rotational constants A, B, C (GHz): 3.38214, 1.81243, 1.27792
Dipole moment mu (Debye): 2.0398
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 937.263
Zero-point vibrational energy (Hartree): 0.119242
Internal energy at 0 K (Hartree): -399.802791
Internal energy at 298.15 K (Hartree): -399.795319
Enthalpy at 298.15 K (Hartree): -399.794375
Free energy at 298.15 K (Hartree): -399.834942
Heat capacity at 298.15 K (cal/mol K): 27.331
Atomization energy at 0 K (kcal/mol): -1477.1568135091
Atomization energy at 298.15 K (kcal/mol): -1485.799494966
Atomization enthalpy at 298.15 K (kcal/mol): -1494.097046473
Atomization free energy at 298.15 K (kcal/mol): -1376.6963876631