Molecule SMILES: CC1(COCOC1=O)C
Rotational constants A, B, C (GHz): 2.24168, 1.73769, 1.26799
Dipole moment mu (Debye): 3.2177
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1060.9528
Zero-point vibrational energy (Hartree): 0.159013
Internal energy at 0 K (Hartree): -460.205446
Internal energy at 298.15 K (Hartree): -460.196641
Enthalpy at 298.15 K (Hartree): -460.195697
Free energy at 298.15 K (Hartree): -460.238773
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -1837.5640976231
Atomization energy at 298.15 K (kcal/mol): -1848.925148068
Atomization enthalpy at 298.15 K (kcal/mol): -1859.594056086
Atomization free energy at 298.15 K (kcal/mol): -1708.710144545