Molecule SMILES: CC(O)C1=C(C)CCC1
Rotational constants A, B, C (GHz): 2.25259, 1.22891, 0.96609
Dipole moment mu (Debye): 1.4597
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1365.2476
Zero-point vibrational energy (Hartree): 0.204874
Internal energy at 0 K (Hartree): -388.316883
Internal energy at 298.15 K (Hartree): -388.306616
Enthalpy at 298.15 K (Hartree): -388.305672
Free energy at 298.15 K (Hartree): -388.352218
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -2180.1582837541
Atomization energy at 298.15 K (kcal/mol): -2194.157382035
Atomization enthalpy at 298.15 K (kcal/mol): -2207.198274073
Atomization free energy at 298.15 K (kcal/mol): -2026.334492548