Molecule SMILES: CC(C)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.97572, 1.58284, 1.48974
Dipole moment mu (Debye): 1.5543
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1026.6282
Zero-point vibrational energy (Hartree): 0.198642
Internal energy at 0 K (Hartree): -350.202514
Internal energy at 298.15 K (Hartree): -350.193115
Enthalpy at 298.15 K (Hartree): -350.192171
Free energy at 298.15 K (Hartree): -350.236271
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -2012.2387578811
Atomization energy at 298.15 K (kcal/mol): -2025.893353721
Atomization enthalpy at 298.15 K (kcal/mol): -2038.341877263
Atomization free energy at 298.15 K (kcal/mol): -1866.551875878