Molecule SMILES: OC1CCCC(C1)C=O
Rotational constants A, B, C (GHz): 2.74557, 1.10118, 0.91368
Dipole moment mu (Debye): 2.902
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1327.8539
Zero-point vibrational energy (Hartree): 0.183068
Internal energy at 0 K (Hartree): -424.256071
Internal energy at 298.15 K (Hartree): -424.246969
Enthalpy at 298.15 K (Hartree): -424.246025
Free energy at 298.15 K (Hartree): -424.290272
Heat capacity at 298.15 K (cal/mol K): 34.222
Atomization energy at 0 K (kcal/mol): -2005.6649735971
Atomization energy at 298.15 K (kcal/mol): -2018.6173868661
Atomization enthalpy at 298.15 K (kcal/mol): -2030.472286894
Atomization free energy at 298.15 K (kcal/mol): -1864.244525285