Molecule SMILES: CCC(C)(C)C1CO1
Rotational constants A, B, C (GHz): 3.27635, 1.38349, 1.27389
Dipole moment mu (Debye): 1.6293
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1106.356
Zero-point vibrational energy (Hartree): 0.198227
Internal energy at 0 K (Hartree): -350.191924
Internal energy at 298.15 K (Hartree): -350.182334
Enthalpy at 298.15 K (Hartree): -350.18139
Free energy at 298.15 K (Hartree): -350.225751
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -2005.593437571
Atomization energy at 298.15 K (kcal/mol): -2019.1281791921
Atomization enthalpy at 298.15 K (kcal/mol): -2031.576702734
Atomization free energy at 298.15 K (kcal/mol): -1859.9504811981