Molecule SMILES: CC(O)C1CCC=C1C
Rotational constants A, B, C (GHz): 2.28206, 1.37784, 0.90387
Dipole moment mu (Debye): 1.3841
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1349.0959
Zero-point vibrational energy (Hartree): 0.205225
Internal energy at 0 K (Hartree): -388.31446
Internal energy at 298.15 K (Hartree): -388.304567
Enthalpy at 298.15 K (Hartree): -388.303623
Free energy at 298.15 K (Hartree): -388.348963
Heat capacity at 298.15 K (cal/mol K): 37.648
Atomization energy at 0 K (kcal/mol): -2178.637829447
Atomization energy at 298.15 K (kcal/mol): -2192.8716160941
Atomization enthalpy at 298.15 K (kcal/mol): -2205.912508132
Atomization free energy at 298.15 K (kcal/mol): -2024.291950753