Molecule SMILES: CC(=O)CC1CCCC1
Rotational constants A, B, C (GHz): 3.89316, 0.83283, 0.74987
Dipole moment mu (Debye): 2.4201
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1611.3207
Zero-point vibrational energy (Hartree): 0.205372
Internal energy at 0 K (Hartree): -388.337158
Internal energy at 298.15 K (Hartree): -388.327071
Enthalpy at 298.15 K (Hartree): -388.326127
Free energy at 298.15 K (Hartree): -388.374577
Heat capacity at 298.15 K (cal/mol K): 36.021
Atomization energy at 0 K (kcal/mol): -2192.881028729
Atomization energy at 298.15 K (kcal/mol): -2206.99307863
Atomization enthalpy at 298.15 K (kcal/mol): -2220.033970668
Atomization free energy at 298.15 K (kcal/mol): -2040.364966279