Molecule SMILES: OCCC1=CCC(O)C1
Rotational constants A, B, C (GHz): 4.12377, 0.74775, 0.70064
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1650.7288
Zero-point vibrational energy (Hartree): 0.182234
Internal energy at 0 K (Hartree): -424.233704
Internal energy at 298.15 K (Hartree): -424.224081
Enthalpy at 298.15 K (Hartree): -424.223137
Free energy at 298.15 K (Hartree): -424.268859
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -1991.6294797941
Atomization energy at 298.15 K (kcal/mol): -2004.2549608741
Atomization enthalpy at 298.15 K (kcal/mol): -2016.109860902
Atomization free energy at 298.15 K (kcal/mol): -1850.8076750681