Molecule SMILES: COC(=O)C1COC1C
Rotational constants A, B, C (GHz): 3.09744, 1.11878, 0.98648
Dipole moment mu (Debye): 2.7894
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1271.8461
Zero-point vibrational energy (Hartree): 0.15769
Internal energy at 0 K (Hartree): -460.178421
Internal energy at 298.15 K (Hartree): -460.168745
Enthalpy at 298.15 K (Hartree): -460.167801
Free energy at 298.15 K (Hartree): -460.214578
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1820.6056668981
Atomization energy at 298.15 K (kcal/mol): -1831.420157004
Atomization enthalpy at 298.15 K (kcal/mol): -1842.089065022
Atomization free energy at 298.15 K (kcal/mol): -1693.52756429