Molecule SMILES: CCC1COC(C1)C=O
Rotational constants A, B, C (GHz): 3.12564, 0.9535, 0.94948
Dipole moment mu (Debye): 3.1906
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1389.4701
Zero-point vibrational energy (Hartree): 0.181747
Internal energy at 0 K (Hartree): -424.244357
Internal energy at 298.15 K (Hartree): -424.234856
Enthalpy at 298.15 K (Hartree): -424.233912
Free energy at 298.15 K (Hartree): -424.279717
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1998.3143331711
Atomization energy at 298.15 K (kcal/mol): -2011.016370349
Atomization enthalpy at 298.15 K (kcal/mol): -2022.871270377
Atomization free energy at 298.15 K (kcal/mol): -1857.62116779