Molecule SMILES: CC1OCCC(C)=C1C
Rotational constants A, B, C (GHz): 2.01817, 1.65133, 0.9975
Dipole moment mu (Debye): 1.2757
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1282.1675
Zero-point vibrational energy (Hartree): 0.205093
Internal energy at 0 K (Hartree): -388.315368
Internal energy at 298.15 K (Hartree): -388.305535
Enthalpy at 298.15 K (Hartree): -388.30459
Free energy at 298.15 K (Hartree): -388.349604
Heat capacity at 298.15 K (cal/mol K): 37.287
Atomization energy at 0 K (kcal/mol): -2179.207607619
Atomization energy at 298.15 K (kcal/mol): -2193.479044806
Atomization enthalpy at 298.15 K (kcal/mol): -2206.519309335
Atomization free energy at 298.15 K (kcal/mol): -2024.694184022