Molecule SMILES: CC(C)C1COCC1=O
Rotational constants A, B, C (GHz): 2.48047, 1.32908, 0.91501
Dipole moment mu (Debye): 1.7492
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1306.3581
Zero-point vibrational energy (Hartree): 0.181538
Internal energy at 0 K (Hartree): -424.254516
Internal energy at 298.15 K (Hartree): -424.245147
Enthalpy at 298.15 K (Hartree): -424.244203
Free energy at 298.15 K (Hartree): -424.28884
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -2004.6891971021
Atomization energy at 298.15 K (kcal/mol): -2017.474065468
Atomization enthalpy at 298.15 K (kcal/mol): -2029.3289654961
Atomization free energy at 298.15 K (kcal/mol): -1863.3459323971