Molecule SMILES: CC1=CC(O)CCC1
Rotational constants A, B, C (GHz): 3.00196, 1.69822, 1.16346
Dipole moment mu (Debye): 1.9675
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1069.7648
Zero-point vibrational energy (Hartree): 0.178018
Internal energy at 0 K (Hartree): -349.030781
Internal energy at 298.15 K (Hartree): -349.022585
Enthalpy at 298.15 K (Hartree): -349.021641
Free energy at 298.15 K (Hartree): -349.062986
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1904.817374698
Atomization energy at 298.15 K (kcal/mol): -1917.449758377
Atomization enthalpy at 298.15 K (kcal/mol): -1928.712289909
Atomization free energy at 298.15 K (kcal/mol): -1771.5275604991