Molecule SMILES: C1C2OC22COCC=C12
Rotational constants A, B, C (GHz): 3.25681, 1.66966, 1.22833
Dipole moment mu (Debye): 2.7445
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 999.8131
Zero-point vibrational energy (Hartree): 0.136976
Internal energy at 0 K (Hartree): -421.774039
Internal energy at 298.15 K (Hartree): -421.767064
Enthalpy at 298.15 K (Hartree): -421.76612
Free energy at 298.15 K (Hartree): -421.805209
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1703.8707951371
Atomization energy at 298.15 K (kcal/mol): -1714.603709073
Atomization enthalpy at 298.15 K (kcal/mol): -1724.086625081
Atomization free energy at 298.15 K (kcal/mol): -1587.2902905901