Molecule SMILES: C1C2OC1C21OCC=C1
Rotational constants A, B, C (GHz): 4.00379, 1.47825, 1.23234
Dipole moment mu (Debye): 1.6982
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1010.208
Zero-point vibrational energy (Hartree): 0.136462
Internal energy at 0 K (Hartree): -421.755328
Internal energy at 298.15 K (Hartree): -421.748458
Enthalpy at 298.15 K (Hartree): -421.747514
Free energy at 298.15 K (Hartree): -421.786603
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1692.1294742381
Atomization energy at 298.15 K (kcal/mol): -1702.928276619
Atomization enthalpy at 298.15 K (kcal/mol): -1712.411192627
Atomization free energy at 298.15 K (kcal/mol): -1575.6148581361