Molecule SMILES: CC(C)C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.17027, 1.31201, 1.26937
Dipole moment mu (Debye): 4.1042
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1042.9355
Zero-point vibrational energy (Hartree): 0.152804
Internal energy at 0 K (Hartree): -384.980069
Internal energy at 298.15 K (Hartree): -384.971717
Enthalpy at 298.15 K (Hartree): -384.970773
Free energy at 298.15 K (Hartree): -385.013097
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1736.6619054411
Atomization energy at 298.15 K (kcal/mol): -1747.4186647191
Atomization enthalpy at 298.15 K (kcal/mol): -1757.495204241
Atomization free energy at 298.15 K (kcal/mol): -1617.0034692491