Molecule SMILES: CC1(CCOC(=O)C1)C
Rotational constants A, B, C (GHz): 2.52137, 1.36551, 1.12048
Dipole moment mu (Debye): 4.5435
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1186.007
Zero-point vibrational energy (Hartree): 0.182519
Internal energy at 0 K (Hartree): -424.282531
Internal energy at 298.15 K (Hartree): -424.273496
Enthalpy at 298.15 K (Hartree): -424.272552
Free energy at 298.15 K (Hartree): -424.316004
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -2022.2688617371
Atomization energy at 298.15 K (kcal/mol): -2035.2633181091
Atomization enthalpy at 298.15 K (kcal/mol): -2047.1182181371
Atomization free energy at 298.15 K (kcal/mol): -1880.3915868731