Molecule SMILES: CCC12OC1CCC2O
Rotational constants A, B, C (GHz): 2.55676, 1.50023, 1.11996
Dipole moment mu (Debye): 1.6948
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1166.4393
Zero-point vibrational energy (Hartree): 0.18264
Internal energy at 0 K (Hartree): -424.231109
Internal energy at 298.15 K (Hartree): -424.222118
Enthalpy at 298.15 K (Hartree): -424.221174
Free energy at 298.15 K (Hartree): -424.264768
Heat capacity at 298.15 K (cal/mol K): 34.509
Atomization energy at 0 K (kcal/mol): -1990.0010939391
Atomization energy at 298.15 K (kcal/mol): -2003.0231607071
Atomization enthalpy at 298.15 K (kcal/mol): -2014.878060735
Atomization free energy at 298.15 K (kcal/mol): -1848.240535749