Molecule SMILES: CC1(CO)CCC1C=O
Rotational constants A, B, C (GHz): 2.38394, 1.14886, 0.9736
Dipole moment mu (Debye): 2.2169
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1308.0624
Zero-point vibrational energy (Hartree): 0.180308
Internal energy at 0 K (Hartree): -424.221401
Internal energy at 298.15 K (Hartree): -424.211381
Enthalpy at 298.15 K (Hartree): -424.210437
Free energy at 298.15 K (Hartree): -424.256838
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -1983.9092365671
Atomization energy at 298.15 K (kcal/mol): -1996.2855965741
Atomization enthalpy at 298.15 K (kcal/mol): -2008.140496602
Atomization free energy at 298.15 K (kcal/mol): -1843.264389379