Molecule SMILES: CC(C)c1conn1
Rotational constants A, B, C (GHz): 4.41334, 1.50657, 1.21748
Dipole moment mu (Debye): 3.7056
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 989.8668
Zero-point vibrational energy (Hartree): 0.129816
Internal energy at 0 K (Hartree): -379.909934
Internal energy at 298.15 K (Hartree): -379.902224
Enthalpy at 298.15 K (Hartree): -379.90128
Free energy at 298.15 K (Hartree): -379.942396
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1532.1190718011
Atomization energy at 298.15 K (kcal/mol): -1541.5009588601
Atomization enthalpy at 298.15 K (kcal/mol): -1550.391506372
Atomization free energy at 298.15 K (kcal/mol): -1425.116237121