Molecule SMILES: CC(C)(CC=O)C1CC1
Rotational constants A, B, C (GHz): 2.97482, 0.96773, 0.90733
Dipole moment mu (Debye): 2.6826
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1417.4082
Zero-point vibrational energy (Hartree): 0.202946
Internal energy at 0 K (Hartree): -388.29054
Internal energy at 298.15 K (Hartree): -388.280067
Enthalpy at 298.15 K (Hartree): -388.279123
Free energy at 298.15 K (Hartree): -388.326961
Heat capacity at 298.15 K (cal/mol K): 38.708
Atomization energy at 0 K (kcal/mol): -2163.6278141671
Atomization energy at 298.15 K (kcal/mol): -2177.497645594
Atomization enthalpy at 298.15 K (kcal/mol): -2190.538537632
Atomization free energy at 298.15 K (kcal/mol): -2010.485497735