Molecule SMILES: CC(=O)CCC1(C)CO1
Rotational constants A, B, C (GHz): 3.53862, 0.74858, 0.7204
Dipole moment mu (Debye): 1.9436
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1674.8926
Zero-point vibrational energy (Hartree): 0.178546
Internal energy at 0 K (Hartree): -424.237066
Internal energy at 298.15 K (Hartree): -424.226455
Enthalpy at 298.15 K (Hartree): -424.225511
Free energy at 298.15 K (Hartree): -424.274541
Heat capacity at 298.15 K (cal/mol K): 37.289
Atomization energy at 0 K (kcal/mol): -1993.7391650521
Atomization energy at 298.15 K (kcal/mol): -2005.74466724
Atomization enthalpy at 298.15 K (kcal/mol): -2017.599567268
Atomization free energy at 298.15 K (kcal/mol): -1854.3731812061