Molecule SMILES: C1CCOC(OC1)C=O
Rotational constants A, B, C (GHz): 2.94006, 1.21518, 0.95198
Dipole moment mu (Debye): 3.95
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1248.6439
Zero-point vibrational energy (Hartree): 0.159175
Internal energy at 0 K (Hartree): -460.165269
Internal energy at 298.15 K (Hartree): -460.156603
Enthalpy at 298.15 K (Hartree): -460.155658
Free energy at 298.15 K (Hartree): -460.199227
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1812.3526685301
Atomization energy at 298.15 K (kcal/mol): -1823.800942726
Atomization enthalpy at 298.15 K (kcal/mol): -1834.469223235
Atomization free energy at 298.15 K (kcal/mol): -1683.894673631