Molecule SMILES: CCC1(C)CC(=O)O1
Rotational constants A, B, C (GHz): 3.70058, 1.44453, 1.3029
Dipole moment mu (Debye): 4.2568
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1017.5859
Zero-point vibrational energy (Hartree): 0.1523
Internal energy at 0 K (Hartree): -384.986329
Internal energy at 298.15 K (Hartree): -384.977926
Enthalpy at 298.15 K (Hartree): -384.976982
Free energy at 298.15 K (Hartree): -385.019128
Heat capacity at 298.15 K (cal/mol K): 31.137
Atomization energy at 0 K (kcal/mol): -1740.5901117811
Atomization energy at 298.15 K (kcal/mol): -1751.3148681001
Atomization enthalpy at 298.15 K (kcal/mol): -1761.391407622
Atomization free energy at 298.15 K (kcal/mol): -1620.7879760281