Molecule SMILES: CCC1OC(C)C=C1
Rotational constants A, B, C (GHz): 3.5627, 1.49311, 1.19825
Dipole moment mu (Debye): 1.319
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1089.5302
Zero-point vibrational energy (Hartree): 0.176459
Internal energy at 0 K (Hartree): -349.021541
Internal energy at 298.15 K (Hartree): -349.01301
Enthalpy at 298.15 K (Hartree): -349.012066
Free energy at 298.15 K (Hartree): -349.05473
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1899.0191915381
Atomization energy at 298.15 K (kcal/mol): -1911.441359702
Atomization enthalpy at 298.15 K (kcal/mol): -1922.703891234
Atomization free energy at 298.15 K (kcal/mol): -1766.346846195