Molecule SMILES: ON=C1C=CCC2OC12
Rotational constants A, B, C (GHz): 3.31763, 1.34024, 1.0324
Dipole moment mu (Debye): 1.9854
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1123.2477
Zero-point vibrational energy (Hartree): 0.125195
Internal energy at 0 K (Hartree): -437.843359
Internal energy at 298.15 K (Hartree): -437.835907
Enthalpy at 298.15 K (Hartree): -437.834963
Free energy at 298.15 K (Hartree): -437.875297
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1598.7655476731
Atomization energy at 298.15 K (kcal/mol): -1608.309959563
Atomization enthalpy at 298.15 K (kcal/mol): -1617.199879566
Atomization free energy at 298.15 K (kcal/mol): -1489.044344005