Molecule SMILES: CCC1(C)COC(=O)C1
Rotational constants A, B, C (GHz): 3.50712, 1.02619, 0.98619
Dipole moment mu (Debye): 4.5735
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1309.7907
Zero-point vibrational energy (Hartree): 0.182212
Internal energy at 0 K (Hartree): -424.286116
Internal energy at 298.15 K (Hartree): -424.276862
Enthalpy at 298.15 K (Hartree): -424.275918
Free energy at 298.15 K (Hartree): -424.320036
Heat capacity at 298.15 K (cal/mol K): 34.965
Atomization energy at 0 K (kcal/mol): -2024.5184815021
Atomization energy at 298.15 K (kcal/mol): -2037.3755134031
Atomization enthalpy at 298.15 K (kcal/mol): -2049.230413431
Atomization free energy at 298.15 K (kcal/mol): -1882.9217031611