Molecule SMILES: CCC(=O)C1(COC1)C
Rotational constants A, B, C (GHz): 2.83713, 1.06842, 0.99905
Dipole moment mu (Debye): 3.2254
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1333.1326
Zero-point vibrational energy (Hartree): 0.180076
Internal energy at 0 K (Hartree): -424.228142
Internal energy at 298.15 K (Hartree): -424.217968
Enthalpy at 298.15 K (Hartree): -424.217024
Free energy at 298.15 K (Hartree): -424.264579
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1988.1392747361
Atomization energy at 298.15 K (kcal/mol): -2000.418998357
Atomization enthalpy at 298.15 K (kcal/mol): -2012.273898385
Atomization free energy at 298.15 K (kcal/mol): -1848.1219365481