Molecule SMILES: CCC(CO)C1(C)CC1
Rotational constants A, B, C (GHz): 1.83607, 1.26918, 0.97268
Dipole moment mu (Debye): 1.7494
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1412.2415
Zero-point vibrational energy (Hartree): 0.227375
Internal energy at 0 K (Hartree): -389.481596
Internal energy at 298.15 K (Hartree): -389.470642
Enthalpy at 298.15 K (Hartree): -389.469698
Free energy at 298.15 K (Hartree): -389.517466
Heat capacity at 298.15 K (cal/mol K): 41.041
Atomization energy at 0 K (kcal/mol): -2283.1745537571
Atomization energy at 298.15 K (kcal/mol): -2298.5196588431
Atomization enthalpy at 298.15 K (kcal/mol): -2312.746542891
Atomization free energy at 298.15 K (kcal/mol): -2116.3155180941