Molecule SMILES: CC1=C(C)C(CO)CC1
Rotational constants A, B, C (GHz): 2.57915, 1.21005, 0.86977
Dipole moment mu (Debye): 1.2416
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1397.4468
Zero-point vibrational energy (Hartree): 0.204871
Internal energy at 0 K (Hartree): -388.315857
Internal energy at 298.15 K (Hartree): -388.305543
Enthalpy at 298.15 K (Hartree): -388.304599
Free energy at 298.15 K (Hartree): -388.351012
Heat capacity at 298.15 K (cal/mol K): 38.028
Atomization energy at 0 K (kcal/mol): -2179.5144595201
Atomization energy at 298.15 K (kcal/mol): -2193.4840648781
Atomization enthalpy at 298.15 K (kcal/mol): -2206.524956916
Atomization free energy at 298.15 K (kcal/mol): -2025.5777166941