Molecule SMILES: COCC1OCC=C1
Rotational constants A, B, C (GHz): 5.73058, 1.1163, 1.00225
Dipole moment mu (Debye): 1.1721
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1194.4932
Zero-point vibrational energy (Hartree): 0.153279
Internal energy at 0 K (Hartree): -384.926783
Internal energy at 298.15 K (Hartree): -384.918527
Enthalpy at 298.15 K (Hartree): -384.917583
Free energy at 298.15 K (Hartree): -384.960245
Heat capacity at 298.15 K (cal/mol K): 29.136
Atomization energy at 0 K (kcal/mol): -1703.224460867
Atomization energy at 298.15 K (kcal/mol): -1714.041461009
Atomization enthalpy at 298.15 K (kcal/mol): -1724.118000531
Atomization free energy at 298.15 K (kcal/mol): -1583.838363581