Molecule SMILES: CCC1(C)COCC1=O
Rotational constants A, B, C (GHz): 2.14141, 1.46292, 1.29443
Dipole moment mu (Debye): 1.6914
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1145.2322
Zero-point vibrational energy (Hartree): 0.181282
Internal energy at 0 K (Hartree): -424.255509
Internal energy at 298.15 K (Hartree): -424.245978
Enthalpy at 298.15 K (Hartree): -424.245034
Free energy at 298.15 K (Hartree): -424.289629
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -2005.3123135391
Atomization energy at 298.15 K (kcal/mol): -2017.995525447
Atomization enthalpy at 298.15 K (kcal/mol): -2029.850425475
Atomization free energy at 298.15 K (kcal/mol): -1863.841036998