Molecule SMILES: O=C1CC2OC2CC=C1
Rotational constants A, B, C (GHz): 2.60194, 1.67264, 1.1885
Dipole moment mu (Debye): 4.4001
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1041.7703
Zero-point vibrational energy (Hartree): 0.136996
Internal energy at 0 K (Hartree): -421.83262
Internal energy at 298.15 K (Hartree): -421.825006
Enthalpy at 298.15 K (Hartree): -421.824061
Free energy at 298.15 K (Hartree): -421.865224
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1740.6308998661
Atomization energy at 298.15 K (kcal/mol): -1750.962835551
Atomization enthalpy at 298.15 K (kcal/mol): -1760.44512405
Atomization free energy at 298.15 K (kcal/mol): -1624.9502432251