Molecule SMILES: OCC1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.62879, 1.59159, 1.20752
Dipole moment mu (Debye): 3.2345
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1038.8076
Zero-point vibrational energy (Hartree): 0.136072
Internal energy at 0 K (Hartree): -421.785226
Internal energy at 298.15 K (Hartree): -421.777469
Enthalpy at 298.15 K (Hartree): -421.776525
Free energy at 298.15 K (Hartree): -421.818146
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1710.8907383201
Atomization energy at 298.15 K (kcal/mol): -1721.132940218
Atomization enthalpy at 298.15 K (kcal/mol): -1730.615856226
Atomization free energy at 298.15 K (kcal/mol): -1595.408374523