Molecule SMILES: CCC(C)O
Rotational constants A, B, C (GHz): 8.11598, 3.43678, 2.66869
Dipole moment mu (Debye): 1.3894
Isotropic polarizability alpha (Bohr^3): 49.45
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 521.8605
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -233.555951
Internal energy at 298.15 K (Hartree): -233.549143
Enthalpy at 298.15 K (Hartree): -233.548199
Free energy at 298.15 K (Hartree): -233.585602
Heat capacity at 298.15 K (cal/mol K): 23.99
Atomization energy at 0 K (kcal/mol): -1318.744048986
Atomization energy at 298.15 K (kcal/mol): -1327.80276891
Atomization enthalpy at 298.15 K (kcal/mol): -1336.102202944
Atomization free energy at 298.15 K (kcal/mol): -1224.603893788