Molecule SMILES: OC1CC2(COC2)C1=O
Rotational constants A, B, C (GHz): 3.47263, 1.15874, 1.01688
Dipole moment mu (Debye): 1.8571
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1176.2225
Zero-point vibrational energy (Hartree): 0.134361
Internal energy at 0 K (Hartree): -458.933329
Internal energy at 298.15 K (Hartree): -458.924589
Enthalpy at 298.15 K (Hartree): -458.923645
Free energy at 298.15 K (Hartree): -458.967467
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1667.1508509841
Atomization energy at 298.15 K (kcal/mol): -1676.7755840261
Atomization enthalpy at 298.15 K (kcal/mol): -1686.2585000341
Atomization free energy at 298.15 K (kcal/mol): -1552.176769477