Molecule SMILES: CCC(C)CO
Rotational constants A, B, C (GHz): 6.83866, 1.88641, 1.61861
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 798.4108
Zero-point vibrational energy (Hartree): 0.164837
Internal energy at 0 K (Hartree): -272.838189
Internal energy at 298.15 K (Hartree): -272.830053
Enthalpy at 298.15 K (Hartree): -272.829108
Free energy at 298.15 K (Hartree): -272.870013
Heat capacity at 298.15 K (cal/mol K): 28.743
Atomization energy at 0 K (kcal/mol): -1591.660263266
Atomization energy at 298.15 K (kcal/mol): -1602.5519369791
Atomization enthalpy at 298.15 K (kcal/mol): -1612.62910401
Atomization free energy at 298.15 K (kcal/mol): -1476.385604948