Molecule SMILES: CC(C)C(C)(C)O
Rotational constants A, B, C (GHz): 3.0668, 2.21152, 1.83806
Dipole moment mu (Debye): 1.3142
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 851.0397
Zero-point vibrational energy (Hartree): 0.192033
Internal energy at 0 K (Hartree): -312.133805
Internal energy at 298.15 K (Hartree): -312.124516
Enthalpy at 298.15 K (Hartree): -312.123572
Free energy at 298.15 K (Hartree): -312.16637
Heat capacity at 298.15 K (cal/mol K): 35.288
Atomization energy at 0 K (kcal/mol): -1872.971292948
Atomization energy at 298.15 K (kcal/mol): -1885.8057345251
Atomization enthalpy at 298.15 K (kcal/mol): -1897.661889571
Atomization free energy at 298.15 K (kcal/mol): -1735.663538622