Molecule SMILES: COC(=O)C1COCO1
Rotational constants A, B, C (GHz): 4.09119, 1.01484, 0.92878
Dipole moment mu (Debye): 2.3998
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1281.1423
Zero-point vibrational energy (Hartree): 0.135572
Internal energy at 0 K (Hartree): -496.120432
Internal energy at 298.15 K (Hartree): -496.111439
Enthalpy at 298.15 K (Hartree): -496.110495
Free energy at 298.15 K (Hartree): -496.156516
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1647.8838146481
Atomization energy at 298.15 K (kcal/mol): -1657.3491604041
Atomization enthalpy at 298.15 K (kcal/mol): -1666.8320764121
Atomization free energy at 298.15 K (kcal/mol): -1533.8748419831