Molecule SMILES: CC(C)OC1CCC=C1
Rotational constants A, B, C (GHz): 3.72058, 0.8658, 0.80126
Dipole moment mu (Debye): 0.9579
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1567.3559
Zero-point vibrational energy (Hartree): 0.204933
Internal energy at 0 K (Hartree): -388.304695
Internal energy at 298.15 K (Hartree): -388.294852
Enthalpy at 298.15 K (Hartree): -388.293908
Free energy at 298.15 K (Hartree): -388.340284
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -2172.510204062
Atomization energy at 298.15 K (kcal/mol): -2186.775366159
Atomization enthalpy at 298.15 K (kcal/mol): -2199.816258197
Atomization free energy at 298.15 K (kcal/mol): -2018.845800142