Molecule SMILES: CC1OCC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.34082, 1.50454, 1.22345
Dipole moment mu (Debye): 1.5685
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1148.4182
Zero-point vibrational energy (Hartree): 0.180628
Internal energy at 0 K (Hartree): -424.262944
Internal energy at 298.15 K (Hartree): -424.253206
Enthalpy at 298.15 K (Hartree): -424.252262
Free energy at 298.15 K (Hartree): -424.297193
Heat capacity at 298.15 K (cal/mol K): 36.28
Atomization energy at 0 K (kcal/mol): -2009.9778429541
Atomization energy at 298.15 K (kcal/mol): -2022.531160499
Atomization enthalpy at 298.15 K (kcal/mol): -2034.386060527
Atomization free energy at 298.15 K (kcal/mol): -1868.5875150741