Molecule SMILES: OCC12CCC1CO2
Rotational constants A, B, C (GHz): 3.53042, 1.82043, 1.48891
Dipole moment mu (Debye): 2.4422
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 899.8791
Zero-point vibrational energy (Hartree): 0.154274
Internal energy at 0 K (Hartree): -384.902202
Internal energy at 298.15 K (Hartree): -384.894619
Enthalpy at 298.15 K (Hartree): -384.893675
Free energy at 298.15 K (Hartree): -384.934355
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1687.799662138
Atomization energy at 298.15 K (kcal/mol): -1699.0389758371
Atomization enthalpy at 298.15 K (kcal/mol): -1709.115515359
Atomization free energy at 298.15 K (kcal/mol): -1567.5921555711