Molecule SMILES: C1CC1COCCC=O
Rotational constants A, B, C (GHz): 8.13719, 0.4773, 0.46885
Dipole moment mu (Debye): 2.9522
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 2306.7124
Zero-point vibrational energy (Hartree): 0.179879
Internal energy at 0 K (Hartree): -424.20972
Internal energy at 298.15 K (Hartree): -424.199399
Enthalpy at 298.15 K (Hartree): -424.198455
Free energy at 298.15 K (Hartree): -424.247349
Heat capacity at 298.15 K (cal/mol K): 35.369
Atomization energy at 0 K (kcal/mol): -1976.5793039381
Atomization energy at 298.15 K (kcal/mol): -1988.7667837361
Atomization enthalpy at 298.15 K (kcal/mol): -2000.6216837641
Atomization free energy at 298.15 K (kcal/mol): -1837.309956478