Molecule SMILES: O=C1COC2CCC1O2
Rotational constants A, B, C (GHz): 2.73796, 1.80082, 1.41557
Dipole moment mu (Debye): 2.12
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 942.7454
Zero-point vibrational energy (Hartree): 0.137924
Internal energy at 0 K (Hartree): -458.989255
Internal energy at 298.15 K (Hartree): -458.982047
Enthalpy at 298.15 K (Hartree): -458.981103
Free energy at 298.15 K (Hartree): -459.021515
Heat capacity at 298.15 K (cal/mol K): 27.625
Atomization energy at 0 K (kcal/mol): -1702.2449193181
Atomization energy at 298.15 K (kcal/mol): -1712.8309961481
Atomization enthalpy at 298.15 K (kcal/mol): -1722.313912156
Atomization free energy at 298.15 K (kcal/mol): -1586.0923759091