Molecule SMILES: OCCC1(O)CCC=C1
Rotational constants A, B, C (GHz): 3.44875, 0.89562, 0.87292
Dipole moment mu (Debye): 2.3841
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1437.795
Zero-point vibrational energy (Hartree): 0.181975
Internal energy at 0 K (Hartree): -424.231954
Internal energy at 298.15 K (Hartree): -424.222302
Enthalpy at 298.15 K (Hartree): -424.221358
Free energy at 298.15 K (Hartree): -424.266834
Heat capacity at 298.15 K (cal/mol K): 36.072
Atomization energy at 0 K (kcal/mol): -1990.531339044
Atomization energy at 298.15 K (kcal/mol): -2003.138622363
Atomization enthalpy at 298.15 K (kcal/mol): -2014.993522391
Atomization free energy at 298.15 K (kcal/mol): -1849.5369693431