Molecule SMILES: CC(C)(c1conn1)O
Rotational constants A, B, C (GHz): 3.2241, 1.20893, 1.08669
Dipole moment mu (Debye): 2.8822
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1152.4323
Zero-point vibrational energy (Hartree): 0.133643
Internal energy at 0 K (Hartree): -455.127468
Internal energy at 298.15 K (Hartree): -455.118638
Enthalpy at 298.15 K (Hartree): -455.117694
Free energy at 298.15 K (Hartree): -455.161006
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1628.0997108961
Atomization energy at 298.15 K (kcal/mol): -1637.667340619
Atomization enthalpy at 298.15 K (kcal/mol): -1647.150256627
Atomization free energy at 298.15 K (kcal/mol): -1512.388933823