Molecule SMILES: CCC1OC(C)CC=C1
Rotational constants A, B, C (GHz): 2.41639, 1.28093, 0.89046
Dipole moment mu (Debye): 0.9549
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1393.6506
Zero-point vibrational energy (Hartree): 0.205544
Internal energy at 0 K (Hartree): -388.31424
Internal energy at 298.15 K (Hartree): -388.304696
Enthalpy at 298.15 K (Hartree): -388.303752
Free energy at 298.15 K (Hartree): -388.348482
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -2178.499777467
Atomization energy at 298.15 K (kcal/mol): -2192.952564755
Atomization enthalpy at 298.15 K (kcal/mol): -2205.993456793
Atomization free energy at 298.15 K (kcal/mol): -2023.990118924