Molecule SMILES: CCC1C(O)CC=C1C
Rotational constants A, B, C (GHz): 2.00357, 1.518, 0.99421
Dipole moment mu (Debye): 1.5711
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1301.4143
Zero-point vibrational energy (Hartree): 0.205454
Internal energy at 0 K (Hartree): -388.314735
Internal energy at 298.15 K (Hartree): -388.30495
Enthalpy at 298.15 K (Hartree): -388.304006
Free energy at 298.15 K (Hartree): -388.348996
Heat capacity at 298.15 K (cal/mol K): 37.474
Atomization energy at 0 K (kcal/mol): -2178.810394422
Atomization energy at 298.15 K (kcal/mol): -2193.1119520411
Atomization enthalpy at 298.15 K (kcal/mol): -2206.152844079
Atomization free energy at 298.15 K (kcal/mol): -2024.31265855