Molecule SMILES: CC1OC1CCC(C)=O
Rotational constants A, B, C (GHz): 3.95676, 0.6845, 0.62745
Dipole moment mu (Debye): 1.513
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1830.7763
Zero-point vibrational energy (Hartree): 0.178829
Internal energy at 0 K (Hartree): -424.236931
Internal energy at 298.15 K (Hartree): -424.226277
Enthalpy at 298.15 K (Hartree): -424.225333
Free energy at 298.15 K (Hartree): -424.274604
Heat capacity at 298.15 K (cal/mol K): 36.995
Atomization energy at 0 K (kcal/mol): -1993.6544513371
Atomization energy at 298.15 K (kcal/mol): -2005.632970638
Atomization enthalpy at 298.15 K (kcal/mol): -2017.487870666
Atomization free energy at 298.15 K (kcal/mol): -1854.412714273