Molecule SMILES: CC(C)C1(O)CCC=C1
Rotational constants A, B, C (GHz): 2.79216, 1.23707, 1.08933
Dipole moment mu (Debye): 1.5861
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1260.4672
Zero-point vibrational energy (Hartree): 0.205017
Internal energy at 0 K (Hartree): -388.311085
Internal energy at 298.15 K (Hartree): -388.301262
Enthalpy at 298.15 K (Hartree): -388.300317
Free energy at 298.15 K (Hartree): -388.345252
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -2176.519986572
Atomization energy at 298.15 K (kcal/mol): -2190.7976988491
Atomization enthalpy at 298.15 K (kcal/mol): -2203.837963378
Atomization free energy at 298.15 K (kcal/mol): -2021.9632648541