Molecule SMILES: O=C1C2OCC2C11CO1
Rotational constants A, B, C (GHz): 2.62147, 1.73436, 1.24103
Dipole moment mu (Debye): 3.3984
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 985.2306
Zero-point vibrational energy (Hartree): 0.111713
Internal energy at 0 K (Hartree): -457.701688
Internal energy at 298.15 K (Hartree): -457.694304
Enthalpy at 298.15 K (Hartree): -457.69336
Free energy at 298.15 K (Hartree): -457.733932
Heat capacity at 298.15 K (cal/mol K): 27.366
Atomization energy at 0 K (kcal/mol): -1522.1366586291
Atomization energy at 298.15 K (kcal/mol): -1530.835188387
Atomization enthalpy at 298.15 K (kcal/mol): -1539.132112385
Atomization free energy at 298.15 K (kcal/mol): -1419.345036848