Molecule SMILES: CC(C)CC1OC1C
Rotational constants A, B, C (GHz): 4.00249, 1.05715, 0.93256
Dipole moment mu (Debye): 1.6057
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 1351.1538
Zero-point vibrational energy (Hartree): 0.198082
Internal energy at 0 K (Hartree): -350.199869
Internal energy at 298.15 K (Hartree): -350.190059
Enthalpy at 298.15 K (Hartree): -350.189115
Free energy at 298.15 K (Hartree): -350.234985
Heat capacity at 298.15 K (cal/mol K): 35.589
Atomization energy at 0 K (kcal/mol): -2010.578996576
Atomization energy at 298.15 K (kcal/mol): -2023.9756862171
Atomization enthalpy at 298.15 K (kcal/mol): -2036.424209759
Atomization free energy at 298.15 K (kcal/mol): -1865.7448993041