Molecule SMILES: COC(C=O)C1CO1
Rotational constants A, B, C (GHz): 3.11418, 1.61346, 1.1953
Dipole moment mu (Debye): 2.5781
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1012.6796
Zero-point vibrational energy (Hartree): 0.12728
Internal energy at 0 K (Hartree): -420.839049
Internal energy at 298.15 K (Hartree): -420.830436
Enthalpy at 298.15 K (Hartree): -420.829492
Free energy at 298.15 K (Hartree): -420.872717
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1511.8373534121
Atomization energy at 298.15 K (kcal/mol): -1520.652599844
Atomization enthalpy at 298.15 K (kcal/mol): -1529.543147356
Atomization free energy at 298.15 K (kcal/mol): -1405.69546108