Molecule SMILES: CC1CC(C)=C(CO)C1
Rotational constants A, B, C (GHz): 1.97835, 1.33702, 0.93927
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1373.3346
Zero-point vibrational energy (Hartree): 0.205211
Internal energy at 0 K (Hartree): -388.315181
Internal energy at 298.15 K (Hartree): -388.305073
Enthalpy at 298.15 K (Hartree): -388.304128
Free energy at 298.15 K (Hartree): -388.350299
Heat capacity at 298.15 K (cal/mol K): 37.723
Atomization energy at 0 K (kcal/mol): -2179.0902634361
Atomization energy at 298.15 K (kcal/mol): -2193.1891356481
Atomization enthalpy at 298.15 K (kcal/mol): -2206.229400177
Atomization free energy at 298.15 K (kcal/mol): -2025.1303027771