Molecule SMILES: CCC1=CCOC1=O
Rotational constants A, B, C (GHz): 3.50265, 1.76904, 1.28549
Dipole moment mu (Debye): 4.334
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 956.2314
Zero-point vibrational energy (Hartree): 0.131093
Internal energy at 0 K (Hartree): -383.799991
Internal energy at 298.15 K (Hartree): -383.792457
Enthalpy at 298.15 K (Hartree): -383.791513
Free energy at 298.15 K (Hartree): -383.832164
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1624.003959653
Atomization energy at 298.15 K (kcal/mol): -1633.4969158051
Atomization enthalpy at 298.15 K (kcal/mol): -1642.387463317
Atomization free energy at 298.15 K (kcal/mol): -1517.179965038