Molecule SMILES: CC(C)C1C2C3OC1C23
Rotational constants A, B, C (GHz): 3.26604, 1.28615, 1.1283
Dipole moment mu (Debye): 1.5817
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1178.6602
Zero-point vibrational energy (Hartree): 0.182075
Internal energy at 0 K (Hartree): -387.02621
Internal energy at 298.15 K (Hartree): -387.017826
Enthalpy at 298.15 K (Hartree): -387.016882
Free energy at 298.15 K (Hartree): -387.059258
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1998.1009801111
Atomization energy at 298.15 K (kcal/mol): -2011.5045723511
Atomization enthalpy at 298.15 K (kcal/mol): -2023.359472379
Atomization free energy at 298.15 K (kcal/mol): -1856.2130375941