Molecule SMILES: CCC1OC(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.9182, 1.08853, 0.88431
Dipole moment mu (Debye): 1.5756
Isotropic polarizability alpha (Bohr^3): 89.44
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1440.179
Zero-point vibrational energy (Hartree): 0.204187
Internal energy at 0 K (Hartree): -388.317732
Internal energy at 298.15 K (Hartree): -388.307579
Enthalpy at 298.15 K (Hartree): -388.306635
Free energy at 298.15 K (Hartree): -388.352835
Heat capacity at 298.15 K (cal/mol K): 37.655
Atomization energy at 0 K (kcal/mol): -2180.691038895
Atomization energy at 298.15 K (kcal/mol): -2194.761673202
Atomization enthalpy at 298.15 K (kcal/mol): -2207.80256524
Atomization free energy at 298.15 K (kcal/mol): -2026.721665601