Molecule SMILES: CC1=C(C)C(O)CCC1
Rotational constants A, B, C (GHz): 1.95383, 1.63966, 0.96336
Dipole moment mu (Debye): 1.6527
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1298.4008
Zero-point vibrational energy (Hartree): 0.205729
Internal energy at 0 K (Hartree): -388.320345
Internal energy at 298.15 K (Hartree): -388.310447
Enthalpy at 298.15 K (Hartree): -388.309503
Free energy at 298.15 K (Hartree): -388.354888
Heat capacity at 298.15 K (cal/mol K): 37.555
Atomization energy at 0 K (kcal/mol): -2182.330719912
Atomization energy at 298.15 K (kcal/mol): -2196.5613690141
Atomization enthalpy at 298.15 K (kcal/mol): -2209.602261052
Atomization free energy at 298.15 K (kcal/mol): -2028.0099415781