Molecule SMILES: CCC12OCC1C2CO
Rotational constants A, B, C (GHz): 2.55714, 1.16741, 0.97003
Dipole moment mu (Debye): 2.1514
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1319.9232
Zero-point vibrational energy (Hartree): 0.181425
Internal energy at 0 K (Hartree): -424.181272
Internal energy at 298.15 K (Hartree): -424.171683
Enthalpy at 298.15 K (Hartree): -424.170738
Free energy at 298.15 K (Hartree): -424.216057
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -1958.727927906
Atomization energy at 298.15 K (kcal/mol): -1971.374744292
Atomization enthalpy at 298.15 K (kcal/mol): -1983.229016811
Atomization free energy at 298.15 K (kcal/mol): -1817.67394485