Molecule SMILES: CC1=C(CCC1)CCO
Rotational constants A, B, C (GHz): 2.68528, 0.94715, 0.75406
Dipole moment mu (Debye): 1.3138
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1579.6593
Zero-point vibrational energy (Hartree): 0.205416
Internal energy at 0 K (Hartree): -388.31311
Internal energy at 298.15 K (Hartree): -388.302841
Enthalpy at 298.15 K (Hartree): -388.301897
Free energy at 298.15 K (Hartree): -388.349126
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -2177.790692297
Atomization energy at 298.15 K (kcal/mol): -2191.7885355601
Atomization enthalpy at 298.15 K (kcal/mol): -2204.829427598
Atomization free energy at 298.15 K (kcal/mol): -2024.3942347201