Molecule SMILES: CC(C)C1OCC1C
Rotational constants A, B, C (GHz): 2.93873, 1.61664, 1.19601
Dipole moment mu (Debye): 1.6707
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1107.7361
Zero-point vibrational energy (Hartree): 0.199096
Internal energy at 0 K (Hartree): -350.198553
Internal energy at 298.15 K (Hartree): -350.189172
Enthalpy at 298.15 K (Hartree): -350.188228
Free energy at 298.15 K (Hartree): -350.232458
Heat capacity at 298.15 K (cal/mol K): 34.547
Atomization energy at 0 K (kcal/mol): -2009.753194732
Atomization energy at 298.15 K (kcal/mol): -2023.419085734
Atomization enthalpy at 298.15 K (kcal/mol): -2035.867609276
Atomization free energy at 298.15 K (kcal/mol): -1864.1591840611