Molecule SMILES: CC1COC(=O)C1(C)C
Rotational constants A, B, C (GHz): 2.21235, 1.63168, 1.20441
Dipole moment mu (Debye): 4.2599
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1131.1886
Zero-point vibrational energy (Hartree): 0.181877
Internal energy at 0 K (Hartree): -424.288926
Internal energy at 298.15 K (Hartree): -424.279484
Enthalpy at 298.15 K (Hartree): -424.27854
Free energy at 298.15 K (Hartree): -424.322535
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -2026.2817817921
Atomization energy at 298.15 K (kcal/mol): -2039.020842001
Atomization enthalpy at 298.15 K (kcal/mol): -2050.8757420291
Atomization free energy at 298.15 K (kcal/mol): -1884.489848152